Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT; an endeavor with many open questions and technical challenges. In this work, we present Grad DFT: a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange-correlation energy functionals. Grad DFT employs a pioneering parametrization of exchange-correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, Grad DFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.
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Using validated numerical methods, interval arithmetic and Taylor models, we propose a certified predictor-corrector loop for tracking zeros of polynomial systems with a parameter. We provide a Rust implementation which shows tremendous improvement over existing software for certified path tracking.
SDRDPy is a desktop application that allows experts an intuitive graphic and tabular representation of the knowledge extracted by any supervised descriptive rule discovery algorithm. The application is able to provide an analysis of the data showing the relevant information of the data set and the relationship between the rules, data and the quality measures associated for each rule regardless of the tool where algorithm has been executed. All of the information is presented in a user-friendly application in order to facilitate expert analysis and also the exportation of reports in different formats.
For software that relies on machine-learned functionality, model selection is key to finding the right model for the task with desired performance characteristics. Evaluating a model requires developers to i) select from many models (e.g. the Hugging face model repository), ii) select evaluation metrics and training strategy, and iii) tailor trade-offs based on the problem domain. However, current evaluation approaches are either ad-hoc resulting in sub-optimal model selection or brute force leading to wasted compute. In this work, we present \toolname, a novel tool to automatically select and evaluate models based on the application scenario provided in natural language. We leverage the reasoning capabilities of large language models to propose a training strategy and extract desired trade-offs from a problem description. \toolname~features a resource-efficient experimentation engine that integrates constraints and trade-offs based on the problem into the model selection process. Our preliminary evaluation demonstrates that \toolname{} is both efficient and accurate compared to ad-hoc evaluations and brute force. This work presents an important step toward energy-efficient tools to help reduce the environmental impact caused by the growing demand for software with machine-learned functionality.
We derive bounds on the moduli of the eigenvalues of special type of matrix rational functions using the following techniques/methods: (1) the Bauer-Fike theorem on an associated block matrix of the given matrix rational function, (2) by associating a real rational function, along with Rouch$\text{\'e}$ theorem for the matrix rational function and (3) by a numerical radius inequality for a block matrix for the matrix rational function. These bounds are compared when the coefficients are unitary matrices. Numerical examples are given to illustrate the results obtained.
We present new Neumann-Neumann algorithms based on a time domain decomposition applied to unconstrained parabolic optimal control problems. After a spatial semi-discretization, the Lagrange multiplier approach provides a coupled forward-backward optimality system, which can be solved using a time domain decomposition. Due to the forward-backward structure of the optimality system, nine variants can be found for the Neumann-Neumann algorithms. We analyze their convergence behavior and determine the optimal relaxation parameter for each algorithm. Our analysis reveals that the most natural algorithms are actually only good smoothers, and there are better choices which lead to efficient solvers. We illustrate our analysis with numerical experiments.
Scilab-RL: A software framework for efficient reinforcement learning and cognitive modeling research
One problem with researching cognitive modeling and reinforcement learning (RL) is that researchers spend too much time on setting up an appropriate computational framework for their experiments. Many open source implementations of current RL algorithms exist, but there is a lack of a modular suite of tools combining different robotic simulators and platforms, data visualization, hyperparameter optimization, and baseline experiments. To address this problem, we present Scilab-RL, a software framework for efficient research in cognitive modeling and reinforcement learning for robotic agents. The framework focuses on goal-conditioned reinforcement learning using Stable Baselines 3 and the OpenAI gym interface. It enables native possibilities for experiment visualizations and hyperparameter optimization. We describe how these features enable researchers to conduct experiments with minimal time effort, thus maximizing research output.
We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.
When and why can a neural network be successfully trained? This article provides an overview of optimization algorithms and theory for training neural networks. First, we discuss the issue of gradient explosion/vanishing and the more general issue of undesirable spectrum, and then discuss practical solutions including careful initialization and normalization methods. Second, we review generic optimization methods used in training neural networks, such as SGD, adaptive gradient methods and distributed methods, and theoretical results for these algorithms. Third, we review existing research on the global issues of neural network training, including results on bad local minima, mode connectivity, lottery ticket hypothesis and infinite-width analysis.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.
Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.
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