{mayi_des}

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High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local DFT and furnish a more accurate description of the underlying electronic structure, albeit at a high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed SeA (SeA=SCDM+exx+ACE), a robust, accurate, and efficient framework for high-throughput condensed-phase hybrid DFT in the PWSCF module of Quantum ESPRESSO (QE) by combining: (1) the non-iterative selected columns of the density matrix (SCDM) orbital localization scheme, (2) a black-box and linear-scaling EXX algorithm (exx), and (3) adaptively compressed exchange (ACE). Across a diverse set of non-equilibrium (H$_2$O)$_{64}$ configurations (with densities spanning 0.4 g/cm$^3$$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H$_2$O)$_{64}$ configurations. Using an out-of-sample set of (H$_2$O)$_{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms.

相關內容

In this paper, we study how to improve the zero-shot reasoning ability of large language models~(LLMs) over structured data in a unified way. Inspired by the study on tool augmentation for LLMs, we develop an \emph{Iterative Reading-then-Reasoning~(IRR)} approach for solving question answering tasks based on structured data, called \textbf{StructGPT}. In our approach, we construct the specialized function to collect relevant evidence from structured data (\ie \emph{reading}), and let LLMs concentrate the reasoning task based on the collected information (\ie \emph{reasoning}). Specially, we propose an \emph{invoking-linearization-generation} procedure to support LLMs in reasoning on the structured data with the help of the external interfaces. By iterating this procedures with provided interfaces, our approach can gradually approach the target answer to a given query. Extensive experiments conducted on three types of structured data demonstrate the effectiveness of our approach, which can significantly boost the performance of ChatGPT and achieve comparable performance against the full-data supervised-tuning baselines. Our codes and data are publicly available at~\url{//github.com/RUCAIBox/StructGPT}.

As the size of transistors approaches the mesoscopic scale, existing energy consumption analysis methods exhibit various limits, especially when being applied to describe the non-equilibrium information processing of transistors at ultra-low voltages. The stochastic thermodynamics offers a theoretic tool to analyze the energy consumption of transistor during the non-equilibrium information processing. Based on this theory, an information energy ratio of XOR gate composed of single-electron transistors is proposed at the mesoscopic scale, which can be used to quantify the exchange between the information and energy at XOR gates. Furthermore, the energy efficiency of the parity check circuit is proposed to analyze the energy consumption of digital signal processing systems. Compared with the energy efficiency of parity check circuit adopting the 7 nm semiconductor process supply voltage, simulation results show that the energy efficiency of the parity check circuit is improved by 266% when the supply voltage is chosen at a specified value.

Scaling to arbitrarily large bundle adjustment problems requires data and compute to be distributed across multiple devices. Centralized methods in prior works are only able to solve small or medium size problems due to overhead in computation and communication. In this paper, we present a fully decentralized method that alleviates computation and communication bottlenecks to solve arbitrarily large bundle adjustment problems. We achieve this by reformulating the reprojection error and deriving a novel surrogate function that decouples optimization variables from different devices. This function makes it possible to use majorization minimization techniques and reduces bundle adjustment to independent optimization subproblems that can be solved in parallel. We further apply Nesterov's acceleration and adaptive restart to improve convergence while maintaining its theoretical guarantees. Despite limited peer-to-peer communication, our method has provable convergence to first-order critical points under mild conditions. On extensive benchmarks with public datasets, our method converges much faster than decentralized baselines with similar memory usage and communication load. Compared to centralized baselines using a single device, our method, while being decentralized, yields more accurate solutions with significant speedups of up to 953.7x over Ceres and 174.6x over DeepLM. Code: //github.com/facebookresearch/DABA.

Asynchronous waits are one of the most prevalent root causes of flaky tests and a major time-influential factor of web application testing. To investigate the characteristics of asynchronous wait flaky tests and their fixes in web testing, we build a dataset of 49 reproducible flaky tests, from 26 open-source projects, caused by asynchronous waits, along with their corresponding developer-written fixes. Our study of these flaky tests reveals that in approximately 63% of them (31 out of 49), developers addressed Asynchronous Wait flaky tests by adapting the wait time, even for cases where the root causes lie elsewhere. Based on this finding, we propose TRaf, an automated time-based repair method for asynchronous wait flaky tests in web applications. TRaf tackles the flakiness issues by suggesting a proper waiting time for each asynchronous call in a web application, using code similarity and past change history. The core insight is that as developers often make similar mistakes more than once, hints for the efficient wait time exist in the current or past codebase. Our analysis shows that TRaf can suggest a shorter wait time to resolve the test flakiness compared to developer-written fixes, reducing the test execution time by 11.1%. With additional dynamic tuning of the new wait time, TRaf further reduces the execution time by 20.2%.

Integrating evolutionary partial differential equations (PDEs) is an essential ingredient for studying the dynamics of the solutions. Indeed, simulations are at the core of scientific computing, but their mathematical reliability is often difficult to quantify, especially when one is interested in the output of a given simulation, rather than in the asymptotic regime where the discretization parameter tends to zero. In this paper we present a computer-assisted proof methodology to perform rigorous time integration for scalar semilinear parabolic PDEs with periodic boundary conditions. We formulate an equivalent zero-finding problem based on a variations of constants formula in Fourier space. Using Chebyshev interpolation and domain decomposition, we then finish the proof with a Newton--Kantorovich type argument. The final output of this procedure is a proof of existence of an orbit, together with guaranteed error bounds between this orbit and a numerically computed approximation. We illustrate the versatility of the approach with results for the Fisher equation, the Swift--Hohenberg equation, the Ohta--Kawasaki equation and the Kuramoto--Sivashinsky equation. We expect that this rigorous integrator can form the basis for studying boundary value problems for connecting orbits in partial differential equations.

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL algorithm, we learn a model of the environment, essentially its transition dynamics and reward function, use it to generate imaginary trajectories and backpropagate through them to update the policy, exploiting the differentiability of the model. Intuitively, learning more accurate models should lead to better model-based RL performance. Recently, there has been growing interest in developing better deep neural network based dynamics models for physical systems, by utilizing the structure of the underlying physics. We focus on robotic systems undergoing rigid body motion without contacts. We compare two versions of our model-based RL algorithm, one which uses a standard deep neural network based dynamics model and the other which uses a much more accurate, physics-informed neural network based dynamics model. We show that, in model-based RL, model accuracy mainly matters in environments that are sensitive to initial conditions, where numerical errors accumulate fast. In these environments, the physics-informed version of our algorithm achieves significantly better average-return and sample efficiency. In environments that are not sensitive to initial conditions, both versions of our algorithm achieve similar average-return, while the physics-informed version achieves better sample efficiency. We also show that, in challenging environments, physics-informed model-based RL achieves better average-return than state-of-the-art model-free RL algorithms such as Soft Actor-Critic, as it computes the policy-gradient analytically, while the latter estimates it through sampling.

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely constrained by network structures or environmental limitations. To address this issue, we propose the Stackelberg Decision Transformer (STEER), a heuristic approach that resolves the difficulties of hierarchical coordination among agents. STEER efficiently manages decision-making processes in both spatial and temporal contexts by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our research contributes to the development of an effective and adaptable asynchronous action coordination method that can be widely applied to various task types and environmental configurations in MAS. Experimental results demonstrate that our method can converge to Stackelberg equilibrium solutions and outperforms other existing methods in complex scenarios.

Due to the exponential growth of genomic data, constructing dedicated data structures has become the principal bottleneck in common bioinformatics applications. In particular, the Burrows-Wheeler Transform (BWT) is the basis of some of the most popular self-indexes for genomic data, due to its known favourable behaviour on repetitive data. Some tools that exploit the intrinsic repetitiveness of biological data have risen in popularity, due to their speed and low space consumption. We introduce a new algorithm for computing the BWT, which takes advantage of the redundancy of the data through a compressed version of matching statistics, the $\textit{CMS}$ of [Lipt\'ak et al., WABI 2022]. We show that it suffices to sort a small subset of suffixes, lowering both computation time and space. Our result is due to a new insight which links the so-called insert-heads of [Lipt\'ak et al., WABI 2022] to the well-known run boundaries of the BWT. We give two implementations of our algorithm, called $\texttt{CMS}$-$\texttt{BWT}$, both competitive in our experimental validation on highly repetitive real-life datasets. In most cases, they outperform other tools w.r.t. running time, trading off a higher memory footprint, which, however, is still considerably smaller than the total size of the input data.

Kronecker regression is a highly-structured least squares problem $\min_{\mathbf{x}} \lVert \mathbf{K}\mathbf{x} - \mathbf{b} \rVert_{2}^2$, where the design matrix $\mathbf{K} = \mathbf{A}^{(1)} \otimes \cdots \otimes \mathbf{A}^{(N)}$ is a Kronecker product of factor matrices. This regression problem arises in each step of the widely-used alternating least squares (ALS) algorithm for computing the Tucker decomposition of a tensor. We present the first subquadratic-time algorithm for solving Kronecker regression to a $(1+\varepsilon)$-approximation that avoids the exponential term $O(\varepsilon^{-N})$ in the running time. Our techniques combine leverage score sampling and iterative methods. By extending our approach to block-design matrices where one block is a Kronecker product, we also achieve subquadratic-time algorithms for (1) Kronecker ridge regression and (2) updating the factor matrices of a Tucker decomposition in ALS, which is not a pure Kronecker regression problem, thereby improving the running time of all steps of Tucker ALS. We demonstrate the speed and accuracy of this Kronecker regression algorithm on synthetic data and real-world image tensors.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

北京阿比特科技有限公司
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High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local DFT and furnish a more accurate description of the underlying electronic structure, albeit at a high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed SeA (SeA=SCDM+exx+ACE), a robust, accurate, and efficient framework for high-throughput condensed-phase hybrid DFT in the PWSCF module of Quantum ESPRESSO (QE) by combining: (1) the non-iterative selected columns of the density matrix (SCDM) orbital localization scheme, (2) a black-box and linear-scaling EXX algorithm (exx), and (3) adaptively compressed exchange (ACE). Across a diverse set of non-equilibrium (H$_2$O)$_{64}$ configurations (with densities spanning 0.4 g/cm$^3$$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H$_2$O)$_{64}$ configurations. Using an out-of-sample set of (H$_2$O)$_{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms.

相關內容

In this paper, we study how to improve the zero-shot reasoning ability of large language models~(LLMs) over structured data in a unified way. Inspired by the study on tool augmentation for LLMs, we develop an \emph{Iterative Reading-then-Reasoning~(IRR)} approach for solving question answering tasks based on structured data, called \textbf{StructGPT}. In our approach, we construct the specialized function to collect relevant evidence from structured data (\ie \emph{reading}), and let LLMs concentrate the reasoning task based on the collected information (\ie \emph{reasoning}). Specially, we propose an \emph{invoking-linearization-generation} procedure to support LLMs in reasoning on the structured data with the help of the external interfaces. By iterating this procedures with provided interfaces, our approach can gradually approach the target answer to a given query. Extensive experiments conducted on three types of structured data demonstrate the effectiveness of our approach, which can significantly boost the performance of ChatGPT and achieve comparable performance against the full-data supervised-tuning baselines. Our codes and data are publicly available at~\url{//github.com/RUCAIBox/StructGPT}.

As the size of transistors approaches the mesoscopic scale, existing energy consumption analysis methods exhibit various limits, especially when being applied to describe the non-equilibrium information processing of transistors at ultra-low voltages. The stochastic thermodynamics offers a theoretic tool to analyze the energy consumption of transistor during the non-equilibrium information processing. Based on this theory, an information energy ratio of XOR gate composed of single-electron transistors is proposed at the mesoscopic scale, which can be used to quantify the exchange between the information and energy at XOR gates. Furthermore, the energy efficiency of the parity check circuit is proposed to analyze the energy consumption of digital signal processing systems. Compared with the energy efficiency of parity check circuit adopting the 7 nm semiconductor process supply voltage, simulation results show that the energy efficiency of the parity check circuit is improved by 266% when the supply voltage is chosen at a specified value.

Scaling to arbitrarily large bundle adjustment problems requires data and compute to be distributed across multiple devices. Centralized methods in prior works are only able to solve small or medium size problems due to overhead in computation and communication. In this paper, we present a fully decentralized method that alleviates computation and communication bottlenecks to solve arbitrarily large bundle adjustment problems. We achieve this by reformulating the reprojection error and deriving a novel surrogate function that decouples optimization variables from different devices. This function makes it possible to use majorization minimization techniques and reduces bundle adjustment to independent optimization subproblems that can be solved in parallel. We further apply Nesterov's acceleration and adaptive restart to improve convergence while maintaining its theoretical guarantees. Despite limited peer-to-peer communication, our method has provable convergence to first-order critical points under mild conditions. On extensive benchmarks with public datasets, our method converges much faster than decentralized baselines with similar memory usage and communication load. Compared to centralized baselines using a single device, our method, while being decentralized, yields more accurate solutions with significant speedups of up to 953.7x over Ceres and 174.6x over DeepLM. Code: //github.com/facebookresearch/DABA.

Asynchronous waits are one of the most prevalent root causes of flaky tests and a major time-influential factor of web application testing. To investigate the characteristics of asynchronous wait flaky tests and their fixes in web testing, we build a dataset of 49 reproducible flaky tests, from 26 open-source projects, caused by asynchronous waits, along with their corresponding developer-written fixes. Our study of these flaky tests reveals that in approximately 63% of them (31 out of 49), developers addressed Asynchronous Wait flaky tests by adapting the wait time, even for cases where the root causes lie elsewhere. Based on this finding, we propose TRaf, an automated time-based repair method for asynchronous wait flaky tests in web applications. TRaf tackles the flakiness issues by suggesting a proper waiting time for each asynchronous call in a web application, using code similarity and past change history. The core insight is that as developers often make similar mistakes more than once, hints for the efficient wait time exist in the current or past codebase. Our analysis shows that TRaf can suggest a shorter wait time to resolve the test flakiness compared to developer-written fixes, reducing the test execution time by 11.1%. With additional dynamic tuning of the new wait time, TRaf further reduces the execution time by 20.2%.

Integrating evolutionary partial differential equations (PDEs) is an essential ingredient for studying the dynamics of the solutions. Indeed, simulations are at the core of scientific computing, but their mathematical reliability is often difficult to quantify, especially when one is interested in the output of a given simulation, rather than in the asymptotic regime where the discretization parameter tends to zero. In this paper we present a computer-assisted proof methodology to perform rigorous time integration for scalar semilinear parabolic PDEs with periodic boundary conditions. We formulate an equivalent zero-finding problem based on a variations of constants formula in Fourier space. Using Chebyshev interpolation and domain decomposition, we then finish the proof with a Newton--Kantorovich type argument. The final output of this procedure is a proof of existence of an orbit, together with guaranteed error bounds between this orbit and a numerically computed approximation. We illustrate the versatility of the approach with results for the Fisher equation, the Swift--Hohenberg equation, the Ohta--Kawasaki equation and the Kuramoto--Sivashinsky equation. We expect that this rigorous integrator can form the basis for studying boundary value problems for connecting orbits in partial differential equations.

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL algorithm, we learn a model of the environment, essentially its transition dynamics and reward function, use it to generate imaginary trajectories and backpropagate through them to update the policy, exploiting the differentiability of the model. Intuitively, learning more accurate models should lead to better model-based RL performance. Recently, there has been growing interest in developing better deep neural network based dynamics models for physical systems, by utilizing the structure of the underlying physics. We focus on robotic systems undergoing rigid body motion without contacts. We compare two versions of our model-based RL algorithm, one which uses a standard deep neural network based dynamics model and the other which uses a much more accurate, physics-informed neural network based dynamics model. We show that, in model-based RL, model accuracy mainly matters in environments that are sensitive to initial conditions, where numerical errors accumulate fast. In these environments, the physics-informed version of our algorithm achieves significantly better average-return and sample efficiency. In environments that are not sensitive to initial conditions, both versions of our algorithm achieve similar average-return, while the physics-informed version achieves better sample efficiency. We also show that, in challenging environments, physics-informed model-based RL achieves better average-return than state-of-the-art model-free RL algorithms such as Soft Actor-Critic, as it computes the policy-gradient analytically, while the latter estimates it through sampling.

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely constrained by network structures or environmental limitations. To address this issue, we propose the Stackelberg Decision Transformer (STEER), a heuristic approach that resolves the difficulties of hierarchical coordination among agents. STEER efficiently manages decision-making processes in both spatial and temporal contexts by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our research contributes to the development of an effective and adaptable asynchronous action coordination method that can be widely applied to various task types and environmental configurations in MAS. Experimental results demonstrate that our method can converge to Stackelberg equilibrium solutions and outperforms other existing methods in complex scenarios.

Due to the exponential growth of genomic data, constructing dedicated data structures has become the principal bottleneck in common bioinformatics applications. In particular, the Burrows-Wheeler Transform (BWT) is the basis of some of the most popular self-indexes for genomic data, due to its known favourable behaviour on repetitive data. Some tools that exploit the intrinsic repetitiveness of biological data have risen in popularity, due to their speed and low space consumption. We introduce a new algorithm for computing the BWT, which takes advantage of the redundancy of the data through a compressed version of matching statistics, the $\textit{CMS}$ of [Lipt\'ak et al., WABI 2022]. We show that it suffices to sort a small subset of suffixes, lowering both computation time and space. Our result is due to a new insight which links the so-called insert-heads of [Lipt\'ak et al., WABI 2022] to the well-known run boundaries of the BWT. We give two implementations of our algorithm, called $\texttt{CMS}$-$\texttt{BWT}$, both competitive in our experimental validation on highly repetitive real-life datasets. In most cases, they outperform other tools w.r.t. running time, trading off a higher memory footprint, which, however, is still considerably smaller than the total size of the input data.

Kronecker regression is a highly-structured least squares problem $\min_{\mathbf{x}} \lVert \mathbf{K}\mathbf{x} - \mathbf{b} \rVert_{2}^2$, where the design matrix $\mathbf{K} = \mathbf{A}^{(1)} \otimes \cdots \otimes \mathbf{A}^{(N)}$ is a Kronecker product of factor matrices. This regression problem arises in each step of the widely-used alternating least squares (ALS) algorithm for computing the Tucker decomposition of a tensor. We present the first subquadratic-time algorithm for solving Kronecker regression to a $(1+\varepsilon)$-approximation that avoids the exponential term $O(\varepsilon^{-N})$ in the running time. Our techniques combine leverage score sampling and iterative methods. By extending our approach to block-design matrices where one block is a Kronecker product, we also achieve subquadratic-time algorithms for (1) Kronecker ridge regression and (2) updating the factor matrices of a Tucker decomposition in ALS, which is not a pure Kronecker regression problem, thereby improving the running time of all steps of Tucker ALS. We demonstrate the speed and accuracy of this Kronecker regression algorithm on synthetic data and real-world image tensors.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

北京阿比特科技有限公司
{64}$ configurations (with densities spanning 0.4 g/cm$^3$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H 销魂美女一区二区三区AV_精品人妻视频一区二区三区_免费看不卡美日韩黄色视频_亚洲熟妇无码久久精品泽_十八岁女生禁看网站_久久精品亚洲精品国产欧美KTV_A级国产理伦片在线观看_无码精品久久久久久天天影视 {mayi_des}

亚洲男人的天堂2018av,欧美草比,久久久久久免费视频精选,国色天香在线看免费,久久久久亚洲av成人片仓井空

High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local DFT and furnish a more accurate description of the underlying electronic structure, albeit at a high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed SeA (SeA=SCDM+exx+ACE), a robust, accurate, and efficient framework for high-throughput condensed-phase hybrid DFT in the PWSCF module of Quantum ESPRESSO (QE) by combining: (1) the non-iterative selected columns of the density matrix (SCDM) orbital localization scheme, (2) a black-box and linear-scaling EXX algorithm (exx), and (3) adaptively compressed exchange (ACE). Across a diverse set of non-equilibrium (H$_2$O)$_{64}$ configurations (with densities spanning 0.4 g/cm$^3$$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H$_2$O)$_{64}$ configurations. Using an out-of-sample set of (H$_2$O)$_{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms.

相關內容

In this paper, we study how to improve the zero-shot reasoning ability of large language models~(LLMs) over structured data in a unified way. Inspired by the study on tool augmentation for LLMs, we develop an \emph{Iterative Reading-then-Reasoning~(IRR)} approach for solving question answering tasks based on structured data, called \textbf{StructGPT}. In our approach, we construct the specialized function to collect relevant evidence from structured data (\ie \emph{reading}), and let LLMs concentrate the reasoning task based on the collected information (\ie \emph{reasoning}). Specially, we propose an \emph{invoking-linearization-generation} procedure to support LLMs in reasoning on the structured data with the help of the external interfaces. By iterating this procedures with provided interfaces, our approach can gradually approach the target answer to a given query. Extensive experiments conducted on three types of structured data demonstrate the effectiveness of our approach, which can significantly boost the performance of ChatGPT and achieve comparable performance against the full-data supervised-tuning baselines. Our codes and data are publicly available at~\url{//github.com/RUCAIBox/StructGPT}.

As the size of transistors approaches the mesoscopic scale, existing energy consumption analysis methods exhibit various limits, especially when being applied to describe the non-equilibrium information processing of transistors at ultra-low voltages. The stochastic thermodynamics offers a theoretic tool to analyze the energy consumption of transistor during the non-equilibrium information processing. Based on this theory, an information energy ratio of XOR gate composed of single-electron transistors is proposed at the mesoscopic scale, which can be used to quantify the exchange between the information and energy at XOR gates. Furthermore, the energy efficiency of the parity check circuit is proposed to analyze the energy consumption of digital signal processing systems. Compared with the energy efficiency of parity check circuit adopting the 7 nm semiconductor process supply voltage, simulation results show that the energy efficiency of the parity check circuit is improved by 266% when the supply voltage is chosen at a specified value.

Scaling to arbitrarily large bundle adjustment problems requires data and compute to be distributed across multiple devices. Centralized methods in prior works are only able to solve small or medium size problems due to overhead in computation and communication. In this paper, we present a fully decentralized method that alleviates computation and communication bottlenecks to solve arbitrarily large bundle adjustment problems. We achieve this by reformulating the reprojection error and deriving a novel surrogate function that decouples optimization variables from different devices. This function makes it possible to use majorization minimization techniques and reduces bundle adjustment to independent optimization subproblems that can be solved in parallel. We further apply Nesterov's acceleration and adaptive restart to improve convergence while maintaining its theoretical guarantees. Despite limited peer-to-peer communication, our method has provable convergence to first-order critical points under mild conditions. On extensive benchmarks with public datasets, our method converges much faster than decentralized baselines with similar memory usage and communication load. Compared to centralized baselines using a single device, our method, while being decentralized, yields more accurate solutions with significant speedups of up to 953.7x over Ceres and 174.6x over DeepLM. Code: //github.com/facebookresearch/DABA.

Asynchronous waits are one of the most prevalent root causes of flaky tests and a major time-influential factor of web application testing. To investigate the characteristics of asynchronous wait flaky tests and their fixes in web testing, we build a dataset of 49 reproducible flaky tests, from 26 open-source projects, caused by asynchronous waits, along with their corresponding developer-written fixes. Our study of these flaky tests reveals that in approximately 63% of them (31 out of 49), developers addressed Asynchronous Wait flaky tests by adapting the wait time, even for cases where the root causes lie elsewhere. Based on this finding, we propose TRaf, an automated time-based repair method for asynchronous wait flaky tests in web applications. TRaf tackles the flakiness issues by suggesting a proper waiting time for each asynchronous call in a web application, using code similarity and past change history. The core insight is that as developers often make similar mistakes more than once, hints for the efficient wait time exist in the current or past codebase. Our analysis shows that TRaf can suggest a shorter wait time to resolve the test flakiness compared to developer-written fixes, reducing the test execution time by 11.1%. With additional dynamic tuning of the new wait time, TRaf further reduces the execution time by 20.2%.

Integrating evolutionary partial differential equations (PDEs) is an essential ingredient for studying the dynamics of the solutions. Indeed, simulations are at the core of scientific computing, but their mathematical reliability is often difficult to quantify, especially when one is interested in the output of a given simulation, rather than in the asymptotic regime where the discretization parameter tends to zero. In this paper we present a computer-assisted proof methodology to perform rigorous time integration for scalar semilinear parabolic PDEs with periodic boundary conditions. We formulate an equivalent zero-finding problem based on a variations of constants formula in Fourier space. Using Chebyshev interpolation and domain decomposition, we then finish the proof with a Newton--Kantorovich type argument. The final output of this procedure is a proof of existence of an orbit, together with guaranteed error bounds between this orbit and a numerically computed approximation. We illustrate the versatility of the approach with results for the Fisher equation, the Swift--Hohenberg equation, the Ohta--Kawasaki equation and the Kuramoto--Sivashinsky equation. We expect that this rigorous integrator can form the basis for studying boundary value problems for connecting orbits in partial differential equations.

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL algorithm, we learn a model of the environment, essentially its transition dynamics and reward function, use it to generate imaginary trajectories and backpropagate through them to update the policy, exploiting the differentiability of the model. Intuitively, learning more accurate models should lead to better model-based RL performance. Recently, there has been growing interest in developing better deep neural network based dynamics models for physical systems, by utilizing the structure of the underlying physics. We focus on robotic systems undergoing rigid body motion without contacts. We compare two versions of our model-based RL algorithm, one which uses a standard deep neural network based dynamics model and the other which uses a much more accurate, physics-informed neural network based dynamics model. We show that, in model-based RL, model accuracy mainly matters in environments that are sensitive to initial conditions, where numerical errors accumulate fast. In these environments, the physics-informed version of our algorithm achieves significantly better average-return and sample efficiency. In environments that are not sensitive to initial conditions, both versions of our algorithm achieve similar average-return, while the physics-informed version achieves better sample efficiency. We also show that, in challenging environments, physics-informed model-based RL achieves better average-return than state-of-the-art model-free RL algorithms such as Soft Actor-Critic, as it computes the policy-gradient analytically, while the latter estimates it through sampling.

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely constrained by network structures or environmental limitations. To address this issue, we propose the Stackelberg Decision Transformer (STEER), a heuristic approach that resolves the difficulties of hierarchical coordination among agents. STEER efficiently manages decision-making processes in both spatial and temporal contexts by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our research contributes to the development of an effective and adaptable asynchronous action coordination method that can be widely applied to various task types and environmental configurations in MAS. Experimental results demonstrate that our method can converge to Stackelberg equilibrium solutions and outperforms other existing methods in complex scenarios.

Due to the exponential growth of genomic data, constructing dedicated data structures has become the principal bottleneck in common bioinformatics applications. In particular, the Burrows-Wheeler Transform (BWT) is the basis of some of the most popular self-indexes for genomic data, due to its known favourable behaviour on repetitive data. Some tools that exploit the intrinsic repetitiveness of biological data have risen in popularity, due to their speed and low space consumption. We introduce a new algorithm for computing the BWT, which takes advantage of the redundancy of the data through a compressed version of matching statistics, the $\textit{CMS}$ of [Lipt\'ak et al., WABI 2022]. We show that it suffices to sort a small subset of suffixes, lowering both computation time and space. Our result is due to a new insight which links the so-called insert-heads of [Lipt\'ak et al., WABI 2022] to the well-known run boundaries of the BWT. We give two implementations of our algorithm, called $\texttt{CMS}$-$\texttt{BWT}$, both competitive in our experimental validation on highly repetitive real-life datasets. In most cases, they outperform other tools w.r.t. running time, trading off a higher memory footprint, which, however, is still considerably smaller than the total size of the input data.

Kronecker regression is a highly-structured least squares problem $\min_{\mathbf{x}} \lVert \mathbf{K}\mathbf{x} - \mathbf{b} \rVert_{2}^2$, where the design matrix $\mathbf{K} = \mathbf{A}^{(1)} \otimes \cdots \otimes \mathbf{A}^{(N)}$ is a Kronecker product of factor matrices. This regression problem arises in each step of the widely-used alternating least squares (ALS) algorithm for computing the Tucker decomposition of a tensor. We present the first subquadratic-time algorithm for solving Kronecker regression to a $(1+\varepsilon)$-approximation that avoids the exponential term $O(\varepsilon^{-N})$ in the running time. Our techniques combine leverage score sampling and iterative methods. By extending our approach to block-design matrices where one block is a Kronecker product, we also achieve subquadratic-time algorithms for (1) Kronecker ridge regression and (2) updating the factor matrices of a Tucker decomposition in ALS, which is not a pure Kronecker regression problem, thereby improving the running time of all steps of Tucker ALS. We demonstrate the speed and accuracy of this Kronecker regression algorithm on synthetic data and real-world image tensors.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

北京阿比特科技有限公司
2$O) 销魂美女一区二区三区AV_精品人妻视频一区二区三区_免费看不卡美日韩黄色视频_亚洲熟妇无码久久精品泽_十八岁女生禁看网站_久久精品亚洲精品国产欧美KTV_A级国产理伦片在线观看_无码精品久久久久久天天影视 {mayi_des}

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High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local DFT and furnish a more accurate description of the underlying electronic structure, albeit at a high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed SeA (SeA=SCDM+exx+ACE), a robust, accurate, and efficient framework for high-throughput condensed-phase hybrid DFT in the PWSCF module of Quantum ESPRESSO (QE) by combining: (1) the non-iterative selected columns of the density matrix (SCDM) orbital localization scheme, (2) a black-box and linear-scaling EXX algorithm (exx), and (3) adaptively compressed exchange (ACE). Across a diverse set of non-equilibrium (H$_2$O)$_{64}$ configurations (with densities spanning 0.4 g/cm$^3$$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H$_2$O)$_{64}$ configurations. Using an out-of-sample set of (H$_2$O)$_{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms.

相關內容

In this paper, we study how to improve the zero-shot reasoning ability of large language models~(LLMs) over structured data in a unified way. Inspired by the study on tool augmentation for LLMs, we develop an \emph{Iterative Reading-then-Reasoning~(IRR)} approach for solving question answering tasks based on structured data, called \textbf{StructGPT}. In our approach, we construct the specialized function to collect relevant evidence from structured data (\ie \emph{reading}), and let LLMs concentrate the reasoning task based on the collected information (\ie \emph{reasoning}). Specially, we propose an \emph{invoking-linearization-generation} procedure to support LLMs in reasoning on the structured data with the help of the external interfaces. By iterating this procedures with provided interfaces, our approach can gradually approach the target answer to a given query. Extensive experiments conducted on three types of structured data demonstrate the effectiveness of our approach, which can significantly boost the performance of ChatGPT and achieve comparable performance against the full-data supervised-tuning baselines. Our codes and data are publicly available at~\url{//github.com/RUCAIBox/StructGPT}.

As the size of transistors approaches the mesoscopic scale, existing energy consumption analysis methods exhibit various limits, especially when being applied to describe the non-equilibrium information processing of transistors at ultra-low voltages. The stochastic thermodynamics offers a theoretic tool to analyze the energy consumption of transistor during the non-equilibrium information processing. Based on this theory, an information energy ratio of XOR gate composed of single-electron transistors is proposed at the mesoscopic scale, which can be used to quantify the exchange between the information and energy at XOR gates. Furthermore, the energy efficiency of the parity check circuit is proposed to analyze the energy consumption of digital signal processing systems. Compared with the energy efficiency of parity check circuit adopting the 7 nm semiconductor process supply voltage, simulation results show that the energy efficiency of the parity check circuit is improved by 266% when the supply voltage is chosen at a specified value.

Scaling to arbitrarily large bundle adjustment problems requires data and compute to be distributed across multiple devices. Centralized methods in prior works are only able to solve small or medium size problems due to overhead in computation and communication. In this paper, we present a fully decentralized method that alleviates computation and communication bottlenecks to solve arbitrarily large bundle adjustment problems. We achieve this by reformulating the reprojection error and deriving a novel surrogate function that decouples optimization variables from different devices. This function makes it possible to use majorization minimization techniques and reduces bundle adjustment to independent optimization subproblems that can be solved in parallel. We further apply Nesterov's acceleration and adaptive restart to improve convergence while maintaining its theoretical guarantees. Despite limited peer-to-peer communication, our method has provable convergence to first-order critical points under mild conditions. On extensive benchmarks with public datasets, our method converges much faster than decentralized baselines with similar memory usage and communication load. Compared to centralized baselines using a single device, our method, while being decentralized, yields more accurate solutions with significant speedups of up to 953.7x over Ceres and 174.6x over DeepLM. Code: //github.com/facebookresearch/DABA.

Asynchronous waits are one of the most prevalent root causes of flaky tests and a major time-influential factor of web application testing. To investigate the characteristics of asynchronous wait flaky tests and their fixes in web testing, we build a dataset of 49 reproducible flaky tests, from 26 open-source projects, caused by asynchronous waits, along with their corresponding developer-written fixes. Our study of these flaky tests reveals that in approximately 63% of them (31 out of 49), developers addressed Asynchronous Wait flaky tests by adapting the wait time, even for cases where the root causes lie elsewhere. Based on this finding, we propose TRaf, an automated time-based repair method for asynchronous wait flaky tests in web applications. TRaf tackles the flakiness issues by suggesting a proper waiting time for each asynchronous call in a web application, using code similarity and past change history. The core insight is that as developers often make similar mistakes more than once, hints for the efficient wait time exist in the current or past codebase. Our analysis shows that TRaf can suggest a shorter wait time to resolve the test flakiness compared to developer-written fixes, reducing the test execution time by 11.1%. With additional dynamic tuning of the new wait time, TRaf further reduces the execution time by 20.2%.

Integrating evolutionary partial differential equations (PDEs) is an essential ingredient for studying the dynamics of the solutions. Indeed, simulations are at the core of scientific computing, but their mathematical reliability is often difficult to quantify, especially when one is interested in the output of a given simulation, rather than in the asymptotic regime where the discretization parameter tends to zero. In this paper we present a computer-assisted proof methodology to perform rigorous time integration for scalar semilinear parabolic PDEs with periodic boundary conditions. We formulate an equivalent zero-finding problem based on a variations of constants formula in Fourier space. Using Chebyshev interpolation and domain decomposition, we then finish the proof with a Newton--Kantorovich type argument. The final output of this procedure is a proof of existence of an orbit, together with guaranteed error bounds between this orbit and a numerically computed approximation. We illustrate the versatility of the approach with results for the Fisher equation, the Swift--Hohenberg equation, the Ohta--Kawasaki equation and the Kuramoto--Sivashinsky equation. We expect that this rigorous integrator can form the basis for studying boundary value problems for connecting orbits in partial differential equations.

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL algorithm, we learn a model of the environment, essentially its transition dynamics and reward function, use it to generate imaginary trajectories and backpropagate through them to update the policy, exploiting the differentiability of the model. Intuitively, learning more accurate models should lead to better model-based RL performance. Recently, there has been growing interest in developing better deep neural network based dynamics models for physical systems, by utilizing the structure of the underlying physics. We focus on robotic systems undergoing rigid body motion without contacts. We compare two versions of our model-based RL algorithm, one which uses a standard deep neural network based dynamics model and the other which uses a much more accurate, physics-informed neural network based dynamics model. We show that, in model-based RL, model accuracy mainly matters in environments that are sensitive to initial conditions, where numerical errors accumulate fast. In these environments, the physics-informed version of our algorithm achieves significantly better average-return and sample efficiency. In environments that are not sensitive to initial conditions, both versions of our algorithm achieve similar average-return, while the physics-informed version achieves better sample efficiency. We also show that, in challenging environments, physics-informed model-based RL achieves better average-return than state-of-the-art model-free RL algorithms such as Soft Actor-Critic, as it computes the policy-gradient analytically, while the latter estimates it through sampling.

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely constrained by network structures or environmental limitations. To address this issue, we propose the Stackelberg Decision Transformer (STEER), a heuristic approach that resolves the difficulties of hierarchical coordination among agents. STEER efficiently manages decision-making processes in both spatial and temporal contexts by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our research contributes to the development of an effective and adaptable asynchronous action coordination method that can be widely applied to various task types and environmental configurations in MAS. Experimental results demonstrate that our method can converge to Stackelberg equilibrium solutions and outperforms other existing methods in complex scenarios.

Due to the exponential growth of genomic data, constructing dedicated data structures has become the principal bottleneck in common bioinformatics applications. In particular, the Burrows-Wheeler Transform (BWT) is the basis of some of the most popular self-indexes for genomic data, due to its known favourable behaviour on repetitive data. Some tools that exploit the intrinsic repetitiveness of biological data have risen in popularity, due to their speed and low space consumption. We introduce a new algorithm for computing the BWT, which takes advantage of the redundancy of the data through a compressed version of matching statistics, the $\textit{CMS}$ of [Lipt\'ak et al., WABI 2022]. We show that it suffices to sort a small subset of suffixes, lowering both computation time and space. Our result is due to a new insight which links the so-called insert-heads of [Lipt\'ak et al., WABI 2022] to the well-known run boundaries of the BWT. We give two implementations of our algorithm, called $\texttt{CMS}$-$\texttt{BWT}$, both competitive in our experimental validation on highly repetitive real-life datasets. In most cases, they outperform other tools w.r.t. running time, trading off a higher memory footprint, which, however, is still considerably smaller than the total size of the input data.

Kronecker regression is a highly-structured least squares problem $\min_{\mathbf{x}} \lVert \mathbf{K}\mathbf{x} - \mathbf{b} \rVert_{2}^2$, where the design matrix $\mathbf{K} = \mathbf{A}^{(1)} \otimes \cdots \otimes \mathbf{A}^{(N)}$ is a Kronecker product of factor matrices. This regression problem arises in each step of the widely-used alternating least squares (ALS) algorithm for computing the Tucker decomposition of a tensor. We present the first subquadratic-time algorithm for solving Kronecker regression to a $(1+\varepsilon)$-approximation that avoids the exponential term $O(\varepsilon^{-N})$ in the running time. Our techniques combine leverage score sampling and iterative methods. By extending our approach to block-design matrices where one block is a Kronecker product, we also achieve subquadratic-time algorithms for (1) Kronecker ridge regression and (2) updating the factor matrices of a Tucker decomposition in ALS, which is not a pure Kronecker regression problem, thereby improving the running time of all steps of Tucker ALS. We demonstrate the speed and accuracy of this Kronecker regression algorithm on synthetic data and real-world image tensors.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

北京阿比特科技有限公司
{64}$ configurations. Using an out-of-sample set of (H 销魂美女一区二区三区AV_精品人妻视频一区二区三区_免费看不卡美日韩黄色视频_亚洲熟妇无码久久精品泽_十八岁女生禁看网站_久久精品亚洲精品国产欧美KTV_A级国产理伦片在线观看_无码精品久久久久久天天影视 {mayi_des}

亚洲男人的天堂2018av,欧美草比,久久久久久免费视频精选,国色天香在线看免费,久久久久亚洲av成人片仓井空

High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local DFT and furnish a more accurate description of the underlying electronic structure, albeit at a high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed SeA (SeA=SCDM+exx+ACE), a robust, accurate, and efficient framework for high-throughput condensed-phase hybrid DFT in the PWSCF module of Quantum ESPRESSO (QE) by combining: (1) the non-iterative selected columns of the density matrix (SCDM) orbital localization scheme, (2) a black-box and linear-scaling EXX algorithm (exx), and (3) adaptively compressed exchange (ACE). Across a diverse set of non-equilibrium (H$_2$O)$_{64}$ configurations (with densities spanning 0.4 g/cm$^3$$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H$_2$O)$_{64}$ configurations. Using an out-of-sample set of (H$_2$O)$_{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms.

相關內容

In this paper, we study how to improve the zero-shot reasoning ability of large language models~(LLMs) over structured data in a unified way. Inspired by the study on tool augmentation for LLMs, we develop an \emph{Iterative Reading-then-Reasoning~(IRR)} approach for solving question answering tasks based on structured data, called \textbf{StructGPT}. In our approach, we construct the specialized function to collect relevant evidence from structured data (\ie \emph{reading}), and let LLMs concentrate the reasoning task based on the collected information (\ie \emph{reasoning}). Specially, we propose an \emph{invoking-linearization-generation} procedure to support LLMs in reasoning on the structured data with the help of the external interfaces. By iterating this procedures with provided interfaces, our approach can gradually approach the target answer to a given query. Extensive experiments conducted on three types of structured data demonstrate the effectiveness of our approach, which can significantly boost the performance of ChatGPT and achieve comparable performance against the full-data supervised-tuning baselines. Our codes and data are publicly available at~\url{//github.com/RUCAIBox/StructGPT}.

As the size of transistors approaches the mesoscopic scale, existing energy consumption analysis methods exhibit various limits, especially when being applied to describe the non-equilibrium information processing of transistors at ultra-low voltages. The stochastic thermodynamics offers a theoretic tool to analyze the energy consumption of transistor during the non-equilibrium information processing. Based on this theory, an information energy ratio of XOR gate composed of single-electron transistors is proposed at the mesoscopic scale, which can be used to quantify the exchange between the information and energy at XOR gates. Furthermore, the energy efficiency of the parity check circuit is proposed to analyze the energy consumption of digital signal processing systems. Compared with the energy efficiency of parity check circuit adopting the 7 nm semiconductor process supply voltage, simulation results show that the energy efficiency of the parity check circuit is improved by 266% when the supply voltage is chosen at a specified value.

Scaling to arbitrarily large bundle adjustment problems requires data and compute to be distributed across multiple devices. Centralized methods in prior works are only able to solve small or medium size problems due to overhead in computation and communication. In this paper, we present a fully decentralized method that alleviates computation and communication bottlenecks to solve arbitrarily large bundle adjustment problems. We achieve this by reformulating the reprojection error and deriving a novel surrogate function that decouples optimization variables from different devices. This function makes it possible to use majorization minimization techniques and reduces bundle adjustment to independent optimization subproblems that can be solved in parallel. We further apply Nesterov's acceleration and adaptive restart to improve convergence while maintaining its theoretical guarantees. Despite limited peer-to-peer communication, our method has provable convergence to first-order critical points under mild conditions. On extensive benchmarks with public datasets, our method converges much faster than decentralized baselines with similar memory usage and communication load. Compared to centralized baselines using a single device, our method, while being decentralized, yields more accurate solutions with significant speedups of up to 953.7x over Ceres and 174.6x over DeepLM. Code: //github.com/facebookresearch/DABA.

Asynchronous waits are one of the most prevalent root causes of flaky tests and a major time-influential factor of web application testing. To investigate the characteristics of asynchronous wait flaky tests and their fixes in web testing, we build a dataset of 49 reproducible flaky tests, from 26 open-source projects, caused by asynchronous waits, along with their corresponding developer-written fixes. Our study of these flaky tests reveals that in approximately 63% of them (31 out of 49), developers addressed Asynchronous Wait flaky tests by adapting the wait time, even for cases where the root causes lie elsewhere. Based on this finding, we propose TRaf, an automated time-based repair method for asynchronous wait flaky tests in web applications. TRaf tackles the flakiness issues by suggesting a proper waiting time for each asynchronous call in a web application, using code similarity and past change history. The core insight is that as developers often make similar mistakes more than once, hints for the efficient wait time exist in the current or past codebase. Our analysis shows that TRaf can suggest a shorter wait time to resolve the test flakiness compared to developer-written fixes, reducing the test execution time by 11.1%. With additional dynamic tuning of the new wait time, TRaf further reduces the execution time by 20.2%.

Integrating evolutionary partial differential equations (PDEs) is an essential ingredient for studying the dynamics of the solutions. Indeed, simulations are at the core of scientific computing, but their mathematical reliability is often difficult to quantify, especially when one is interested in the output of a given simulation, rather than in the asymptotic regime where the discretization parameter tends to zero. In this paper we present a computer-assisted proof methodology to perform rigorous time integration for scalar semilinear parabolic PDEs with periodic boundary conditions. We formulate an equivalent zero-finding problem based on a variations of constants formula in Fourier space. Using Chebyshev interpolation and domain decomposition, we then finish the proof with a Newton--Kantorovich type argument. The final output of this procedure is a proof of existence of an orbit, together with guaranteed error bounds between this orbit and a numerically computed approximation. We illustrate the versatility of the approach with results for the Fisher equation, the Swift--Hohenberg equation, the Ohta--Kawasaki equation and the Kuramoto--Sivashinsky equation. We expect that this rigorous integrator can form the basis for studying boundary value problems for connecting orbits in partial differential equations.

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL algorithm, we learn a model of the environment, essentially its transition dynamics and reward function, use it to generate imaginary trajectories and backpropagate through them to update the policy, exploiting the differentiability of the model. Intuitively, learning more accurate models should lead to better model-based RL performance. Recently, there has been growing interest in developing better deep neural network based dynamics models for physical systems, by utilizing the structure of the underlying physics. We focus on robotic systems undergoing rigid body motion without contacts. We compare two versions of our model-based RL algorithm, one which uses a standard deep neural network based dynamics model and the other which uses a much more accurate, physics-informed neural network based dynamics model. We show that, in model-based RL, model accuracy mainly matters in environments that are sensitive to initial conditions, where numerical errors accumulate fast. In these environments, the physics-informed version of our algorithm achieves significantly better average-return and sample efficiency. In environments that are not sensitive to initial conditions, both versions of our algorithm achieve similar average-return, while the physics-informed version achieves better sample efficiency. We also show that, in challenging environments, physics-informed model-based RL achieves better average-return than state-of-the-art model-free RL algorithms such as Soft Actor-Critic, as it computes the policy-gradient analytically, while the latter estimates it through sampling.

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely constrained by network structures or environmental limitations. To address this issue, we propose the Stackelberg Decision Transformer (STEER), a heuristic approach that resolves the difficulties of hierarchical coordination among agents. STEER efficiently manages decision-making processes in both spatial and temporal contexts by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our research contributes to the development of an effective and adaptable asynchronous action coordination method that can be widely applied to various task types and environmental configurations in MAS. Experimental results demonstrate that our method can converge to Stackelberg equilibrium solutions and outperforms other existing methods in complex scenarios.

Due to the exponential growth of genomic data, constructing dedicated data structures has become the principal bottleneck in common bioinformatics applications. In particular, the Burrows-Wheeler Transform (BWT) is the basis of some of the most popular self-indexes for genomic data, due to its known favourable behaviour on repetitive data. Some tools that exploit the intrinsic repetitiveness of biological data have risen in popularity, due to their speed and low space consumption. We introduce a new algorithm for computing the BWT, which takes advantage of the redundancy of the data through a compressed version of matching statistics, the $\textit{CMS}$ of [Lipt\'ak et al., WABI 2022]. We show that it suffices to sort a small subset of suffixes, lowering both computation time and space. Our result is due to a new insight which links the so-called insert-heads of [Lipt\'ak et al., WABI 2022] to the well-known run boundaries of the BWT. We give two implementations of our algorithm, called $\texttt{CMS}$-$\texttt{BWT}$, both competitive in our experimental validation on highly repetitive real-life datasets. In most cases, they outperform other tools w.r.t. running time, trading off a higher memory footprint, which, however, is still considerably smaller than the total size of the input data.

Kronecker regression is a highly-structured least squares problem $\min_{\mathbf{x}} \lVert \mathbf{K}\mathbf{x} - \mathbf{b} \rVert_{2}^2$, where the design matrix $\mathbf{K} = \mathbf{A}^{(1)} \otimes \cdots \otimes \mathbf{A}^{(N)}$ is a Kronecker product of factor matrices. This regression problem arises in each step of the widely-used alternating least squares (ALS) algorithm for computing the Tucker decomposition of a tensor. We present the first subquadratic-time algorithm for solving Kronecker regression to a $(1+\varepsilon)$-approximation that avoids the exponential term $O(\varepsilon^{-N})$ in the running time. Our techniques combine leverage score sampling and iterative methods. By extending our approach to block-design matrices where one block is a Kronecker product, we also achieve subquadratic-time algorithms for (1) Kronecker ridge regression and (2) updating the factor matrices of a Tucker decomposition in ALS, which is not a pure Kronecker regression problem, thereby improving the running time of all steps of Tucker ALS. We demonstrate the speed and accuracy of this Kronecker regression algorithm on synthetic data and real-world image tensors.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

北京阿比特科技有限公司
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High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local DFT and furnish a more accurate description of the underlying electronic structure, albeit at a high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed SeA (SeA=SCDM+exx+ACE), a robust, accurate, and efficient framework for high-throughput condensed-phase hybrid DFT in the PWSCF module of Quantum ESPRESSO (QE) by combining: (1) the non-iterative selected columns of the density matrix (SCDM) orbital localization scheme, (2) a black-box and linear-scaling EXX algorithm (exx), and (3) adaptively compressed exchange (ACE). Across a diverse set of non-equilibrium (H$_2$O)$_{64}$ configurations (with densities spanning 0.4 g/cm$^3$$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H$_2$O)$_{64}$ configurations. Using an out-of-sample set of (H$_2$O)$_{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms.

相關內容

In this paper, we study how to improve the zero-shot reasoning ability of large language models~(LLMs) over structured data in a unified way. Inspired by the study on tool augmentation for LLMs, we develop an \emph{Iterative Reading-then-Reasoning~(IRR)} approach for solving question answering tasks based on structured data, called \textbf{StructGPT}. In our approach, we construct the specialized function to collect relevant evidence from structured data (\ie \emph{reading}), and let LLMs concentrate the reasoning task based on the collected information (\ie \emph{reasoning}). Specially, we propose an \emph{invoking-linearization-generation} procedure to support LLMs in reasoning on the structured data with the help of the external interfaces. By iterating this procedures with provided interfaces, our approach can gradually approach the target answer to a given query. Extensive experiments conducted on three types of structured data demonstrate the effectiveness of our approach, which can significantly boost the performance of ChatGPT and achieve comparable performance against the full-data supervised-tuning baselines. Our codes and data are publicly available at~\url{//github.com/RUCAIBox/StructGPT}.

As the size of transistors approaches the mesoscopic scale, existing energy consumption analysis methods exhibit various limits, especially when being applied to describe the non-equilibrium information processing of transistors at ultra-low voltages. The stochastic thermodynamics offers a theoretic tool to analyze the energy consumption of transistor during the non-equilibrium information processing. Based on this theory, an information energy ratio of XOR gate composed of single-electron transistors is proposed at the mesoscopic scale, which can be used to quantify the exchange between the information and energy at XOR gates. Furthermore, the energy efficiency of the parity check circuit is proposed to analyze the energy consumption of digital signal processing systems. Compared with the energy efficiency of parity check circuit adopting the 7 nm semiconductor process supply voltage, simulation results show that the energy efficiency of the parity check circuit is improved by 266% when the supply voltage is chosen at a specified value.

Scaling to arbitrarily large bundle adjustment problems requires data and compute to be distributed across multiple devices. Centralized methods in prior works are only able to solve small or medium size problems due to overhead in computation and communication. In this paper, we present a fully decentralized method that alleviates computation and communication bottlenecks to solve arbitrarily large bundle adjustment problems. We achieve this by reformulating the reprojection error and deriving a novel surrogate function that decouples optimization variables from different devices. This function makes it possible to use majorization minimization techniques and reduces bundle adjustment to independent optimization subproblems that can be solved in parallel. We further apply Nesterov's acceleration and adaptive restart to improve convergence while maintaining its theoretical guarantees. Despite limited peer-to-peer communication, our method has provable convergence to first-order critical points under mild conditions. On extensive benchmarks with public datasets, our method converges much faster than decentralized baselines with similar memory usage and communication load. Compared to centralized baselines using a single device, our method, while being decentralized, yields more accurate solutions with significant speedups of up to 953.7x over Ceres and 174.6x over DeepLM. Code: //github.com/facebookresearch/DABA.

Asynchronous waits are one of the most prevalent root causes of flaky tests and a major time-influential factor of web application testing. To investigate the characteristics of asynchronous wait flaky tests and their fixes in web testing, we build a dataset of 49 reproducible flaky tests, from 26 open-source projects, caused by asynchronous waits, along with their corresponding developer-written fixes. Our study of these flaky tests reveals that in approximately 63% of them (31 out of 49), developers addressed Asynchronous Wait flaky tests by adapting the wait time, even for cases where the root causes lie elsewhere. Based on this finding, we propose TRaf, an automated time-based repair method for asynchronous wait flaky tests in web applications. TRaf tackles the flakiness issues by suggesting a proper waiting time for each asynchronous call in a web application, using code similarity and past change history. The core insight is that as developers often make similar mistakes more than once, hints for the efficient wait time exist in the current or past codebase. Our analysis shows that TRaf can suggest a shorter wait time to resolve the test flakiness compared to developer-written fixes, reducing the test execution time by 11.1%. With additional dynamic tuning of the new wait time, TRaf further reduces the execution time by 20.2%.

Integrating evolutionary partial differential equations (PDEs) is an essential ingredient for studying the dynamics of the solutions. Indeed, simulations are at the core of scientific computing, but their mathematical reliability is often difficult to quantify, especially when one is interested in the output of a given simulation, rather than in the asymptotic regime where the discretization parameter tends to zero. In this paper we present a computer-assisted proof methodology to perform rigorous time integration for scalar semilinear parabolic PDEs with periodic boundary conditions. We formulate an equivalent zero-finding problem based on a variations of constants formula in Fourier space. Using Chebyshev interpolation and domain decomposition, we then finish the proof with a Newton--Kantorovich type argument. The final output of this procedure is a proof of existence of an orbit, together with guaranteed error bounds between this orbit and a numerically computed approximation. We illustrate the versatility of the approach with results for the Fisher equation, the Swift--Hohenberg equation, the Ohta--Kawasaki equation and the Kuramoto--Sivashinsky equation. We expect that this rigorous integrator can form the basis for studying boundary value problems for connecting orbits in partial differential equations.

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL algorithm, we learn a model of the environment, essentially its transition dynamics and reward function, use it to generate imaginary trajectories and backpropagate through them to update the policy, exploiting the differentiability of the model. Intuitively, learning more accurate models should lead to better model-based RL performance. Recently, there has been growing interest in developing better deep neural network based dynamics models for physical systems, by utilizing the structure of the underlying physics. We focus on robotic systems undergoing rigid body motion without contacts. We compare two versions of our model-based RL algorithm, one which uses a standard deep neural network based dynamics model and the other which uses a much more accurate, physics-informed neural network based dynamics model. We show that, in model-based RL, model accuracy mainly matters in environments that are sensitive to initial conditions, where numerical errors accumulate fast. In these environments, the physics-informed version of our algorithm achieves significantly better average-return and sample efficiency. In environments that are not sensitive to initial conditions, both versions of our algorithm achieve similar average-return, while the physics-informed version achieves better sample efficiency. We also show that, in challenging environments, physics-informed model-based RL achieves better average-return than state-of-the-art model-free RL algorithms such as Soft Actor-Critic, as it computes the policy-gradient analytically, while the latter estimates it through sampling.

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely constrained by network structures or environmental limitations. To address this issue, we propose the Stackelberg Decision Transformer (STEER), a heuristic approach that resolves the difficulties of hierarchical coordination among agents. STEER efficiently manages decision-making processes in both spatial and temporal contexts by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our research contributes to the development of an effective and adaptable asynchronous action coordination method that can be widely applied to various task types and environmental configurations in MAS. Experimental results demonstrate that our method can converge to Stackelberg equilibrium solutions and outperforms other existing methods in complex scenarios.

Due to the exponential growth of genomic data, constructing dedicated data structures has become the principal bottleneck in common bioinformatics applications. In particular, the Burrows-Wheeler Transform (BWT) is the basis of some of the most popular self-indexes for genomic data, due to its known favourable behaviour on repetitive data. Some tools that exploit the intrinsic repetitiveness of biological data have risen in popularity, due to their speed and low space consumption. We introduce a new algorithm for computing the BWT, which takes advantage of the redundancy of the data through a compressed version of matching statistics, the $\textit{CMS}$ of [Lipt\'ak et al., WABI 2022]. We show that it suffices to sort a small subset of suffixes, lowering both computation time and space. Our result is due to a new insight which links the so-called insert-heads of [Lipt\'ak et al., WABI 2022] to the well-known run boundaries of the BWT. We give two implementations of our algorithm, called $\texttt{CMS}$-$\texttt{BWT}$, both competitive in our experimental validation on highly repetitive real-life datasets. In most cases, they outperform other tools w.r.t. running time, trading off a higher memory footprint, which, however, is still considerably smaller than the total size of the input data.

Kronecker regression is a highly-structured least squares problem $\min_{\mathbf{x}} \lVert \mathbf{K}\mathbf{x} - \mathbf{b} \rVert_{2}^2$, where the design matrix $\mathbf{K} = \mathbf{A}^{(1)} \otimes \cdots \otimes \mathbf{A}^{(N)}$ is a Kronecker product of factor matrices. This regression problem arises in each step of the widely-used alternating least squares (ALS) algorithm for computing the Tucker decomposition of a tensor. We present the first subquadratic-time algorithm for solving Kronecker regression to a $(1+\varepsilon)$-approximation that avoids the exponential term $O(\varepsilon^{-N})$ in the running time. Our techniques combine leverage score sampling and iterative methods. By extending our approach to block-design matrices where one block is a Kronecker product, we also achieve subquadratic-time algorithms for (1) Kronecker ridge regression and (2) updating the factor matrices of a Tucker decomposition in ALS, which is not a pure Kronecker regression problem, thereby improving the running time of all steps of Tucker ALS. We demonstrate the speed and accuracy of this Kronecker regression algorithm on synthetic data and real-world image tensors.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

北京阿比特科技有限公司
{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms. ">

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High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local DFT and furnish a more accurate description of the underlying electronic structure, albeit at a high computational cost that often prohibits such high-throughput applications. To address this challenge, we have constructed SeA (SeA=SCDM+exx+ACE), a robust, accurate, and efficient framework for high-throughput condensed-phase hybrid DFT in the PWSCF module of Quantum ESPRESSO (QE) by combining: (1) the non-iterative selected columns of the density matrix (SCDM) orbital localization scheme, (2) a black-box and linear-scaling EXX algorithm (exx), and (3) adaptively compressed exchange (ACE). Across a diverse set of non-equilibrium (H$_2$O)$_{64}$ configurations (with densities spanning 0.4 g/cm$^3$$-$1.7 g/cm$^3$), SeA yields a one$-$two order-of-magnitude speedup (~8X$-$26X) in the overall time-to-solution compared to PWSCF(ACE) in QE (~78X$-$247X speedup compared to the conventional EXX implementation) and yields energies, ionic forces, and other properties with high fidelity. As a proof-of-principle high-throughput application, we trained a deep neural network (DNN) potential for ambient liquid water at the hybrid DFT level using SeA via an actively learned data set with ~8,700 (H$_2$O)$_{64}$ configurations. Using an out-of-sample set of (H$_2$O)$_{512}$ configurations (at non-ambient conditions), we confirmed the accuracy of this SeA-trained potential and showcased the capabilities of SeA by computing the ground-truth ionic forces in this challenging system containing > 1,500 atoms.

相關內容

In this paper, we study how to improve the zero-shot reasoning ability of large language models~(LLMs) over structured data in a unified way. Inspired by the study on tool augmentation for LLMs, we develop an \emph{Iterative Reading-then-Reasoning~(IRR)} approach for solving question answering tasks based on structured data, called \textbf{StructGPT}. In our approach, we construct the specialized function to collect relevant evidence from structured data (\ie \emph{reading}), and let LLMs concentrate the reasoning task based on the collected information (\ie \emph{reasoning}). Specially, we propose an \emph{invoking-linearization-generation} procedure to support LLMs in reasoning on the structured data with the help of the external interfaces. By iterating this procedures with provided interfaces, our approach can gradually approach the target answer to a given query. Extensive experiments conducted on three types of structured data demonstrate the effectiveness of our approach, which can significantly boost the performance of ChatGPT and achieve comparable performance against the full-data supervised-tuning baselines. Our codes and data are publicly available at~\url{//github.com/RUCAIBox/StructGPT}.

As the size of transistors approaches the mesoscopic scale, existing energy consumption analysis methods exhibit various limits, especially when being applied to describe the non-equilibrium information processing of transistors at ultra-low voltages. The stochastic thermodynamics offers a theoretic tool to analyze the energy consumption of transistor during the non-equilibrium information processing. Based on this theory, an information energy ratio of XOR gate composed of single-electron transistors is proposed at the mesoscopic scale, which can be used to quantify the exchange between the information and energy at XOR gates. Furthermore, the energy efficiency of the parity check circuit is proposed to analyze the energy consumption of digital signal processing systems. Compared with the energy efficiency of parity check circuit adopting the 7 nm semiconductor process supply voltage, simulation results show that the energy efficiency of the parity check circuit is improved by 266% when the supply voltage is chosen at a specified value.

Scaling to arbitrarily large bundle adjustment problems requires data and compute to be distributed across multiple devices. Centralized methods in prior works are only able to solve small or medium size problems due to overhead in computation and communication. In this paper, we present a fully decentralized method that alleviates computation and communication bottlenecks to solve arbitrarily large bundle adjustment problems. We achieve this by reformulating the reprojection error and deriving a novel surrogate function that decouples optimization variables from different devices. This function makes it possible to use majorization minimization techniques and reduces bundle adjustment to independent optimization subproblems that can be solved in parallel. We further apply Nesterov's acceleration and adaptive restart to improve convergence while maintaining its theoretical guarantees. Despite limited peer-to-peer communication, our method has provable convergence to first-order critical points under mild conditions. On extensive benchmarks with public datasets, our method converges much faster than decentralized baselines with similar memory usage and communication load. Compared to centralized baselines using a single device, our method, while being decentralized, yields more accurate solutions with significant speedups of up to 953.7x over Ceres and 174.6x over DeepLM. Code: //github.com/facebookresearch/DABA.

Asynchronous waits are one of the most prevalent root causes of flaky tests and a major time-influential factor of web application testing. To investigate the characteristics of asynchronous wait flaky tests and their fixes in web testing, we build a dataset of 49 reproducible flaky tests, from 26 open-source projects, caused by asynchronous waits, along with their corresponding developer-written fixes. Our study of these flaky tests reveals that in approximately 63% of them (31 out of 49), developers addressed Asynchronous Wait flaky tests by adapting the wait time, even for cases where the root causes lie elsewhere. Based on this finding, we propose TRaf, an automated time-based repair method for asynchronous wait flaky tests in web applications. TRaf tackles the flakiness issues by suggesting a proper waiting time for each asynchronous call in a web application, using code similarity and past change history. The core insight is that as developers often make similar mistakes more than once, hints for the efficient wait time exist in the current or past codebase. Our analysis shows that TRaf can suggest a shorter wait time to resolve the test flakiness compared to developer-written fixes, reducing the test execution time by 11.1%. With additional dynamic tuning of the new wait time, TRaf further reduces the execution time by 20.2%.

Integrating evolutionary partial differential equations (PDEs) is an essential ingredient for studying the dynamics of the solutions. Indeed, simulations are at the core of scientific computing, but their mathematical reliability is often difficult to quantify, especially when one is interested in the output of a given simulation, rather than in the asymptotic regime where the discretization parameter tends to zero. In this paper we present a computer-assisted proof methodology to perform rigorous time integration for scalar semilinear parabolic PDEs with periodic boundary conditions. We formulate an equivalent zero-finding problem based on a variations of constants formula in Fourier space. Using Chebyshev interpolation and domain decomposition, we then finish the proof with a Newton--Kantorovich type argument. The final output of this procedure is a proof of existence of an orbit, together with guaranteed error bounds between this orbit and a numerically computed approximation. We illustrate the versatility of the approach with results for the Fisher equation, the Swift--Hohenberg equation, the Ohta--Kawasaki equation and the Kuramoto--Sivashinsky equation. We expect that this rigorous integrator can form the basis for studying boundary value problems for connecting orbits in partial differential equations.

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL algorithm, we learn a model of the environment, essentially its transition dynamics and reward function, use it to generate imaginary trajectories and backpropagate through them to update the policy, exploiting the differentiability of the model. Intuitively, learning more accurate models should lead to better model-based RL performance. Recently, there has been growing interest in developing better deep neural network based dynamics models for physical systems, by utilizing the structure of the underlying physics. We focus on robotic systems undergoing rigid body motion without contacts. We compare two versions of our model-based RL algorithm, one which uses a standard deep neural network based dynamics model and the other which uses a much more accurate, physics-informed neural network based dynamics model. We show that, in model-based RL, model accuracy mainly matters in environments that are sensitive to initial conditions, where numerical errors accumulate fast. In these environments, the physics-informed version of our algorithm achieves significantly better average-return and sample efficiency. In environments that are not sensitive to initial conditions, both versions of our algorithm achieve similar average-return, while the physics-informed version achieves better sample efficiency. We also show that, in challenging environments, physics-informed model-based RL achieves better average-return than state-of-the-art model-free RL algorithms such as Soft Actor-Critic, as it computes the policy-gradient analytically, while the latter estimates it through sampling.

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely constrained by network structures or environmental limitations. To address this issue, we propose the Stackelberg Decision Transformer (STEER), a heuristic approach that resolves the difficulties of hierarchical coordination among agents. STEER efficiently manages decision-making processes in both spatial and temporal contexts by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our research contributes to the development of an effective and adaptable asynchronous action coordination method that can be widely applied to various task types and environmental configurations in MAS. Experimental results demonstrate that our method can converge to Stackelberg equilibrium solutions and outperforms other existing methods in complex scenarios.

Due to the exponential growth of genomic data, constructing dedicated data structures has become the principal bottleneck in common bioinformatics applications. In particular, the Burrows-Wheeler Transform (BWT) is the basis of some of the most popular self-indexes for genomic data, due to its known favourable behaviour on repetitive data. Some tools that exploit the intrinsic repetitiveness of biological data have risen in popularity, due to their speed and low space consumption. We introduce a new algorithm for computing the BWT, which takes advantage of the redundancy of the data through a compressed version of matching statistics, the $\textit{CMS}$ of [Lipt\'ak et al., WABI 2022]. We show that it suffices to sort a small subset of suffixes, lowering both computation time and space. Our result is due to a new insight which links the so-called insert-heads of [Lipt\'ak et al., WABI 2022] to the well-known run boundaries of the BWT. We give two implementations of our algorithm, called $\texttt{CMS}$-$\texttt{BWT}$, both competitive in our experimental validation on highly repetitive real-life datasets. In most cases, they outperform other tools w.r.t. running time, trading off a higher memory footprint, which, however, is still considerably smaller than the total size of the input data.

Kronecker regression is a highly-structured least squares problem $\min_{\mathbf{x}} \lVert \mathbf{K}\mathbf{x} - \mathbf{b} \rVert_{2}^2$, where the design matrix $\mathbf{K} = \mathbf{A}^{(1)} \otimes \cdots \otimes \mathbf{A}^{(N)}$ is a Kronecker product of factor matrices. This regression problem arises in each step of the widely-used alternating least squares (ALS) algorithm for computing the Tucker decomposition of a tensor. We present the first subquadratic-time algorithm for solving Kronecker regression to a $(1+\varepsilon)$-approximation that avoids the exponential term $O(\varepsilon^{-N})$ in the running time. Our techniques combine leverage score sampling and iterative methods. By extending our approach to block-design matrices where one block is a Kronecker product, we also achieve subquadratic-time algorithms for (1) Kronecker ridge regression and (2) updating the factor matrices of a Tucker decomposition in ALS, which is not a pure Kronecker regression problem, thereby improving the running time of all steps of Tucker ALS. We demonstrate the speed and accuracy of this Kronecker regression algorithm on synthetic data and real-world image tensors.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

北京阿比特科技有限公司