Neural force fields (NFFs) have gained prominence in computational chemistry as surrogate models, superseding quantum-chemistry calculations in ab initio molecular dynamics. The prevalent benchmark for NFFs has been the MD17 dataset and its subsequent extension. These datasets predominantly comprise geometries from the equilibrium region of the ground electronic state potential energy surface, sampling from direct adiabatic dynamics. However, many chemical reactions entail significant molecular deformations, notably bond breaking. We demonstrate the constrained distribution of internal coordinates and energies in the MD17 datasets, underscoring their inadequacy for representing systems undergoing chemical reactions. Addressing this sampling limitation, we introduce the xxMD (Extended Excited-state Molecular Dynamics) dataset, derived from non-adiabatic dynamics. This dataset encompasses energies and forces ascertained from both multireference wave function theory and density functional theory. Furthermore, its nuclear configuration spaces authentically depict chemical reactions, making xxMD a more chemically relevant dataset. Our re-assessment of equivariant models on the xxMD datasets reveals notably higher mean absolute errors than those reported for MD17 and its variants. This observation underscores the challenges faced in crafting a generalizable NFF model with extrapolation capability. Our proposed xxMD-CASSCF and xxMD-DFT datasets are available at //github.com/zpengmei/xxMD.
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The ability to measure the satisfaction of (groups of) voters is a crucial prerequisite for formulating proportionality axioms in approval-based participatory budgeting elections. Two common - but very different - ways to measure the satisfaction of a voter consider (i) the number of approved projects and (ii) the total cost of approved projects, respectively. In general, it is difficult to decide which measure of satisfaction best reflects the voters' true utilities. In this paper, we study proportionality axioms with respect to large classes of approval-based satisfaction functions. We establish logical implications among our axioms and related notions from the literature, and we ask whether outcomes can be achieved that are proportional with respect to more than one satisfaction function. We show that this is impossible for the two commonly used satisfaction functions when considering proportionality notions based on extended justified representation, but achievable for a notion based on proportional justified representation. For the latter result, we introduce a strengthening of priceability and show that it is satisfied by several polynomial-time computable rules, including the Method of Equal Shares and Phragm\`en's sequential rule.
The semiconductor industry is experiencing a significant shift from traditional methods of shrinking devices and reducing costs. Chip designers actively seek new technological solutions to enhance cost-effectiveness while incorporating more features into the silicon footprint. One promising approach is Heterogeneous Integration (HI), which involves advanced packaging techniques to integrate independently designed and manufactured components using the most suitable process technology. However, adopting HI introduces design and security challenges. To enable HI, research and development of advanced packaging is crucial. The existing research raises the possible security threats in the advanced packaging supply chain, as most of the Outsourced Semiconductor Assembly and Test (OSAT) facilities/vendors are offshore. To deal with the increasing demand for semiconductors and to ensure a secure semiconductor supply chain, there are sizable efforts from the United States (US) government to bring semiconductor fabrication facilities onshore. However, the US-based advanced packaging capabilities must also be ramped up to fully realize the vision of establishing a secure, efficient, resilient semiconductor supply chain. Our effort was motivated to identify the possible bottlenecks and weak links in the advanced packaging supply chain based in the US.
Designing flexible probabilistic models over tree topologies is important for developing efficient phylogenetic inference methods. To do that, previous works often leverage the similarity of tree topologies via hand-engineered heuristic features which would require pre-sampled tree topologies and may suffer from limited approximation capability. In this paper, we propose a deep autoregressive model for phylogenetic inference based on graph neural networks (GNNs), called ARTree. By decomposing a tree topology into a sequence of leaf node addition operations and modeling the involved conditional distributions based on learnable topological features via GNNs, ARTree can provide a rich family of distributions over the entire tree topology space that have simple sampling algorithms and density estimation procedures, without using heuristic features. We demonstrate the effectiveness and efficiency of our method on a benchmark of challenging real data tree topology density estimation and variational Bayesian phylogenetic inference problems.
While research in the field of transformer models has primarily focused on enhancing performance metrics such as accuracy and perplexity, practical applications in industry often necessitate a rigorous consideration of inference latency constraints. Addressing this challenge, we introduce SpeedLimit, a novel Neural Architecture Search (NAS) technique that optimizes accuracy whilst adhering to an upper-bound latency constraint. Our method incorporates 8-bit integer quantization in the search process to outperform the current state-of-the-art technique. Our results underline the feasibility and efficacy of seeking an optimal balance between performance and latency, providing new avenues for deploying state-of-the-art transformer models in latency-sensitive environments.
Precise arbitrary trajectory tracking for quadrotors is challenging due to unknown nonlinear dynamics, trajectory infeasibility, and actuation limits. To tackle these challenges, we present Deep Adaptive Trajectory Tracking (DATT), a learning-based approach that can precisely track arbitrary, potentially infeasible trajectories in the presence of large disturbances in the real world. DATT builds on a novel feedforward-feedback-adaptive control structure trained in simulation using reinforcement learning. When deployed on real hardware, DATT is augmented with a disturbance estimator using L1 adaptive control in closed-loop, without any fine-tuning. DATT significantly outperforms competitive adaptive nonlinear and model predictive controllers for both feasible smooth and infeasible trajectories in unsteady wind fields, including challenging scenarios where baselines completely fail. Moreover, DATT can efficiently run online with an inference time less than 3.2 ms, less than 1/4 of the adaptive nonlinear model predictive control baseline
Deep learning-based algorithms have seen a massive popularity in different areas of remote sensing image analysis over the past decade. Recently, transformers-based architectures, originally introduced in natural language processing, have pervaded computer vision field where the self-attention mechanism has been utilized as a replacement to the popular convolution operator for capturing long-range dependencies. Inspired by recent advances in computer vision, remote sensing community has also witnessed an increased exploration of vision transformers for a diverse set of tasks. Although a number of surveys have focused on transformers in computer vision in general, to the best of our knowledge we are the first to present a systematic review of recent advances based on transformers in remote sensing. Our survey covers more than 60 recent transformers-based methods for different remote sensing problems in sub-areas of remote sensing: very high-resolution (VHR), hyperspectral (HSI) and synthetic aperture radar (SAR) imagery. We conclude the survey by discussing different challenges and open issues of transformers in remote sensing. Additionally, we intend to frequently update and maintain the latest transformers in remote sensing papers with their respective code at: //github.com/VIROBO-15/Transformer-in-Remote-Sensing
Causal Machine Learning (CausalML) is an umbrella term for machine learning methods that formalize the data-generation process as a structural causal model (SCM). This allows one to reason about the effects of changes to this process (i.e., interventions) and what would have happened in hindsight (i.e., counterfactuals). We categorize work in \causalml into five groups according to the problems they tackle: (1) causal supervised learning, (2) causal generative modeling, (3) causal explanations, (4) causal fairness, (5) causal reinforcement learning. For each category, we systematically compare its methods and point out open problems. Further, we review modality-specific applications in computer vision, natural language processing, and graph representation learning. Finally, we provide an overview of causal benchmarks and a critical discussion of the state of this nascent field, including recommendations for future work.
Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids (in Lagrangian descriptions). Existing approaches, however, require the supervision of consecutive particle properties, including positions and velocities. In this paper, we consider a partially observable scenario known as fluid dynamics grounding, that is, inferring the state transitions and interactions within the fluid particle systems from sequential visual observations of the fluid surface. We propose a differentiable two-stage network named NeuroFluid. Our approach consists of (i) a particle-driven neural renderer, which involves fluid physical properties into the volume rendering function, and (ii) a particle transition model optimized to reduce the differences between the rendered and the observed images. NeuroFluid provides the first solution to unsupervised learning of particle-based fluid dynamics by training these two models jointly. It is shown to reasonably estimate the underlying physics of fluids with different initial shapes, viscosity, and densities. It is a potential alternative approach to understanding complex fluid mechanics, such as turbulence, that are difficult to model using traditional methods of mathematical physics.
Learning disentanglement aims at finding a low dimensional representation which consists of multiple explanatory and generative factors of the observational data. The framework of variational autoencoder (VAE) is commonly used to disentangle independent factors from observations. However, in real scenarios, factors with semantics are not necessarily independent. Instead, there might be an underlying causal structure which renders these factors dependent. We thus propose a new VAE based framework named CausalVAE, which includes a Causal Layer to transform independent exogenous factors into causal endogenous ones that correspond to causally related concepts in data. We further analyze the model identifiabitily, showing that the proposed model learned from observations recovers the true one up to a certain degree. Experiments are conducted on various datasets, including synthetic and real word benchmark CelebA. Results show that the causal representations learned by CausalVAE are semantically interpretable, and their causal relationship as a Directed Acyclic Graph (DAG) is identified with good accuracy. Furthermore, we demonstrate that the proposed CausalVAE model is able to generate counterfactual data through "do-operation" to the causal factors.
The design of deep graph models still remains to be investigated and the crucial part is how to explore and exploit the knowledge from different hops of neighbors in an efficient way. In this paper, we propose a novel RNN-like deep graph neural network architecture by incorporating AdaBoost into the computation of network; and the proposed graph convolutional network called AdaGCN~(AdaBoosting Graph Convolutional Network) has the ability to efficiently extract knowledge from high-order neighbors and integrate knowledge from different hops of neighbors into the network in an AdaBoost way. We also present the architectural difference between AdaGCN and existing graph convolutional methods to show the benefits of our proposal. Finally, extensive experiments demonstrate the state-of-the-art prediction performance and the computational advantage of our approach AdaGCN.
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