相关论文: Tutorial: How to Train a Neural Network Potential

Trained ML models are commonly embedded in optimization problems. In many cases, this leads to large-scale NLPs that are difficult to solve to global optimality. While ML models frequently lead to large problems, they also exhibit…

Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

As function approximators, deep neural networks have served as an effective tool to represent various signal types. Recent approaches utilize multi-layer perceptrons (MLPs) to learn a nonlinear mapping from a coordinate to its corresponding…

Physical neural networks (PNNs) are a class of neural-like networks that leverage the properties of physical systems to perform computation. While PNNs are so far a niche research area with small-scale laboratory demonstrations, they are…

Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational…

Studies on artificial neural networks rarely address both vanishing gradients and overfitting issues. In this study, we follow the pupil learning procedure, which has the features of interpreting, picking, understanding, cramming, and…

The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…

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…

Machine learning potentials (MLPs) have become a popular tool in chemistry and materials science as they combine the accuracy of electronic structure calculations with the high computational efficiency of analytic potentials. MLPs are…

Scientific progress is tightly coupled to the emergence of new research tools. Today, machine learning (ML)-especially deep learning (DL)-has become a transformative instrument for quantum science and technology. Owing to the intrinsic…

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…

Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

Accurate molecular force fields are of paramount importance for the efficient implementation of molecular dynamics techniques at large scales. In the last decade, machine learning methods have demonstrated impressive performances in…

Deep Neural Networks (DNN) have been widely employed in industry to address various Natural Language Processing (NLP) tasks. However, many engineers find it a big overhead when they have to choose from multiple frameworks, compare different…

The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…

Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

Recent development of large-scale pre-trained language models (PLM) have significantly improved the capability of models in various NLP tasks, in terms of performance after task-specific fine-tuning and zero-shot / few-shot learning.…

Machine-learning interatomic potentials (MLPs) are fast, data-driven surrogate models of atomistic systems' potential energy surfaces that can accelerate ab-initio molecular dynamics (MD) simulations by several orders of magnitude. The…