相关论文: Committee neural network potentials control genera…

Neural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training data from high-fidelity Quantum Mechanics (QM) methods. Our…

We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…

We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…

Ensemble forecasting is, so far, the most successful approach to produce relevant forecasts with an estimation of their uncertainty. The main limitations of ensemble forecasting are the high computational cost and the difficulty to capture…

As neural networks grow in scale, their training becomes both computationally demanding and rich in dynamics. Amidst the flourishing interest in these training dynamics, we present a novel observation: Parameters during training exhibit…

Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…

Rapid development in numerical modelling of materials and the complexity of new models increases quickly together with their computational demands. Despite the growing performance of modern computers and clusters, calibration of such models…

Quantum computers have the potential to revolutionize diverse fields, including quantum chemistry, materials science, and machine learning. However, contemporary quantum computers experience errors that often cause quantum programs run on…

Though deep neural networks exhibit superior performance on various tasks, they are still plagued by adversarial examples. Adversarial training has been demonstrated to be the most effective method to defend against adversarial attacks.…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

One of the central challenges in modern machine learning is understanding how neural networks generalize knowledge learned from training data to unseen test data. While numerous empirical techniques have been proposed to improve…

Decomposing knowledge into interchangeable pieces promises a generalization advantage when there are changes in distribution. A learning agent interacting with its environment is likely to be faced with situations requiring novel…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular…

Decision Focused Learning has emerged as a critical paradigm for integrating machine learning with downstream optimisation. Despite its promise, existing methodologies predominantly rely on probabilistic models and focus narrowly on task…

Many important physical processes have dynamics that are too complex to completely model analytically. Optimisation of such processes often relies on intuition, trial-and-error, or the construction of empirical models. Machine learning…

Artificial neural networks (ANNs) are powerful tools capable of approximating any arbitrary mathematical function, but their interpretability remains limited, rendering them as black box models. To address this issue, numerous methods have…

The use of Neural Networks in quantum many-body theory has seen a formidable rise in recent years. Among the many possible applications, one surely is to make use of their pattern recognition power when dealing with the study of equilibrium…

Knowledge distillation (KD) is a widely used framework for training compact, task-specific models by transferring the knowledge from teacher models. However, its application to active learning (AL), which aims to minimize annotation costs…

Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a…