相关论文: Improving Molecular Force Fields Across Configurat…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…

During the past decade, metal additive manufacturing (MAM) has experienced significant developments and gained much attention due to its ability to fabricate complex parts, manufacture products with functionally graded materials, minimize…

Accurate and computationally-viable representations of clouds and turbulence are a long-standing challenge for climate model development. Traditional parameterizations that crudely but efficiently approximate these processes are a leading…

This paper investigates the parameter space of machine learning (ML) algorithms in aggravating or mitigating fairness bugs. Data-driven software is increasingly applied in social-critical applications where ensuring fairness is of paramount…

Machine learning of atomic-scale properties is revolutionizing molecular modelling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a fraction of the costs. The accuracy, speed and reliability of…

Gradient-domain machine learning (GDML) is an accurate and efficient approach to learn a molecular potential and associated force field based on the kernel ridge regression algorithm. Here, we demonstrate its application to learn an…

Neural-network based predictions of event properties in astro-particle physics are getting more and more common. However, in many cases the result is just utilized as a point prediction. Statistical uncertainties, coverage, systematic…

Automatic machine learning (AutoML) is a key enabler of the mass deployment of the next generation of machine learning systems. A key desideratum for future ML systems is the automatic selection of models and hyperparameters. We present a…

Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand…

In order to improve the accuracy of molecular dynamics simulations, classical force fields are supplemented with a kernel-based machine learning method trained on quantum-mechanical fragment energies. As an example application, a…

Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despite their in-distribution accuracy, molecular dynamics…

Conventional methods for student modeling, which involve predicting grades based on measured activities, struggle to provide accurate results for minority/underrepresented student groups due to data availability biases. In this paper, we…

The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

Recent advances in machine learning force fields (MLFF) have significantly extended the reach of atomistic simulations. Continuous progress in this field requires reliable reference datasets, accurate MLFF architectures, and efficient…

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

Machine learning (ML) based interatomic potentials have transformed the field of atomistic materials modelling. However, ML potentials depend critically on the quality and quantity of quantum-mechanical reference data with which they are…

We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…

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…