Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.
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Large language models (LLMs) have demonstrated great potential in natural language processing tasks within the financial domain. In this work, we present a Chinese Financial Generative Pre-trained Transformer framework, named CFGPT, which includes a dataset~(CFData) for pre-training and supervised fine-tuning, a financial LLM~(CFLLM) to adeptly manage financial texts, and a deployment framework~(CFAPP) designed to navigate real-world financial applications. The CFData comprising both a pre-training dataset and a supervised fine-tuning dataset, where the pre-training dataset collates Chinese financial data and analytics, alongside a smaller subset of general-purpose text with 584M documents and 141B tokens in total, and the supervised fine-tuning dataset is tailored for six distinct financial tasks, embodying various facets of financial analysis and decision-making with 1.5M instruction pairs and 1.5B tokens in total. The CFLLM, which is based on InternLM-7B to balance the model capability and size, is trained on CFData in two stage, continued pre-training and supervised fine-tuning. The CFAPP is centered on large language models (LLMs) and augmented with additional modules to ensure multifaceted functionality in real-world application. Our codes are released at //github.com/TongjiFinLab/CFGPT.
The Gaussian process (GP) is a popular statistical technique for stochastic function approximation and uncertainty quantification from data. GPs have been adopted into the realm of machine learning in the last two decades because of their superior prediction abilities, especially in data-sparse scenarios, and their inherent ability to provide robust uncertainty estimates. Even so, their performance highly depends on intricate customizations of the core methodology, which often leads to dissatisfaction among practitioners when standard setups and off-the-shelf software tools are being deployed. Arguably the most important building block of a GP is the kernel function which assumes the role of a covariance operator. Stationary kernels of the Mat\'ern class are used in the vast majority of applied studies; poor prediction performance and unrealistic uncertainty quantification are often the consequences. Non-stationary kernels show improved performance but are rarely used due to their more complicated functional form and the associated effort and expertise needed to define and tune them optimally. In this perspective, we want to help ML practitioners make sense of some of the most common forms of non-stationarity for Gaussian processes. We show a variety of kernels in action using representative datasets, carefully study their properties, and compare their performances. Based on our findings, we propose a new kernel that combines some of the identified advantages of existing kernels.
Over-the-air federated learning (OTA-FL) integrates communication and model aggregation by exploiting the innate superposition property of wireless channels. The approach renders bandwidth efficient learning, but requires care in handling the wireless physical layer impairments. In this paper, federated edge learning is considered for a network that is heterogeneous with respect to client (edge node) data set distributions and individual client resources, under a general non-convex learning objective. We augment the wireless OTA-FL system with a Reconfigurable Intelligent Surface (RIS) to enable a propagation environment with improved learning performance in a realistic time varying physical layer. Our approach is a cross-layer perspective that jointly optimizes communication, computation and learning resources, in this general heterogeneous setting. We adapt the local computation steps and transmission power of the clients in conjunction with the RIS phase shifts. The resulting joint communication and learning algorithm, RIS-assisted Over-the-air Adaptive Resource Allocation for Federated learning (ROAR-Fed) is shown to be convergent in this general setting. Numerical results demonstrate the effectiveness of ROAR-Fed under heterogeneous (non i.i.d.) data and imperfect CSI, indicating the advantage of RIS assisted learning in this general set up.
We introduce CryptoBap, a platform to verify weak secrecy and authentication for the (ARMv8 and RISC-V) machine code of cryptographic protocols. We achieve this by first transpiling the binary of protocols into an intermediate representation and then performing a crypto-aware symbolic execution to automatically extract a model of the protocol that represents all its execution paths. Our symbolic execution resolves indirect jumps and supports bounded loops using the loop-summarization technique, which we fully automate. The extracted model is then translated into models amenable to automated verification via ProVerif and CryptoVerif using a third-party toolchain. We prove the soundness of the proposed approach and used CryptoBap to verify multiple case studies ranging from toy examples to real-world protocols, TinySSH, an implementation of SSH, and WireGuard, a modern VPN protocol.
The parallel alternating direction method of multipliers (ADMM) algorithms have gained popularity in statistics and machine learning for their efficient handling of large sample data problems. However, the parallel structure of these algorithms is based on the consensus problem, which can lead to an excessive number of auxiliary variables for high-dimensional data. In this paper, we propose a partition-insensitive parallel framework based on the linearized ADMM (LADMM) algorithm and apply it to solve nonconvex penalized smooth quantile regression problems. Compared to existing parallel ADMM algorithms, our algorithm does not rely on the consensus problem, resulting in a significant reduction in the number of variables that need to be updated at each iteration. It is worth noting that the solution of our algorithm remains unchanged regardless of how the total sample is divided, which is also known as partition-insensitivity. Furthermore, under some mild assumptions, we prove that the iterative sequence generated by the parallel LADMM algorithm converges to a critical point of the nonconvex optimization problem. Numerical experiments on synthetic and real datasets demonstrate the feasibility and validity of the proposed algorithm.
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.
The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.
Traffic forecasting is an important factor for the success of intelligent transportation systems. Deep learning models including convolution neural networks and recurrent neural networks have been applied in traffic forecasting problems to model the spatial and temporal dependencies. In recent years, to model the graph structures in the transportation systems as well as the contextual information, graph neural networks (GNNs) are introduced as new tools and have achieved the state-of-the-art performance in a series of traffic forecasting problems. In this survey, we review the rapidly growing body of recent research using different GNNs, e.g., graph convolutional and graph attention networks, in various traffic forecasting problems, e.g., road traffic flow and speed forecasting, passenger flow forecasting in urban rail transit systems, demand forecasting in ride-hailing platforms, etc. We also present a collection of open data and source resources for each problem, as well as future research directions. To the best of our knowledge, this paper is the first comprehensive survey that explores the application of graph neural networks for traffic forecasting problems. We have also created a public Github repository to update the latest papers, open data and source resources.
Retrieving object instances among cluttered scenes efficiently requires compact yet comprehensive regional image representations. Intuitively, object semantics can help build the index that focuses on the most relevant regions. However, due to the lack of bounding-box datasets for objects of interest among retrieval benchmarks, most recent work on regional representations has focused on either uniform or class-agnostic region selection. In this paper, we first fill the void by providing a new dataset of landmark bounding boxes, based on the Google Landmarks dataset, that includes $94k$ images with manually curated boxes from $15k$ unique landmarks. Then, we demonstrate how a trained landmark detector, using our new dataset, can be leveraged to index image regions and improve retrieval accuracy while being much more efficient than existing regional methods. In addition, we further introduce a novel regional aggregated selective match kernel (R-ASMK) to effectively combine information from detected regions into an improved holistic image representation. R-ASMK boosts image retrieval accuracy substantially at no additional memory cost, while even outperforming systems that index image regions independently. Our complete image retrieval system improves upon the previous state-of-the-art by significant margins on the Revisited Oxford and Paris datasets. Code and data will be released.
High spectral dimensionality and the shortage of annotations make hyperspectral image (HSI) classification a challenging problem. Recent studies suggest that convolutional neural networks can learn discriminative spatial features, which play a paramount role in HSI interpretation. However, most of these methods ignore the distinctive spectral-spatial characteristic of hyperspectral data. In addition, a large amount of unlabeled data remains an unexploited gold mine for efficient data use. Therefore, we proposed an integration of generative adversarial networks (GANs) and probabilistic graphical models for HSI classification. Specifically, we used a spectral-spatial generator and a discriminator to identify land cover categories of hyperspectral cubes. Moreover, to take advantage of a large amount of unlabeled data, we adopted a conditional random field to refine the preliminary classification results generated by GANs. Experimental results obtained using two commonly studied datasets demonstrate that the proposed framework achieved encouraging classification accuracy using a small number of data for training.
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