Related papers: Characterizing Machine Learning Force Fields as Em…
Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
Molecular dynamics (MD) simulations have become popular in materials science, biochemistry, biophysics and several other fields. Improvements in computational resources, in quality of force field parameters and algorithms have yielded…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
In this article, we present a systematic study in developing machine learning force fields (MLFF) for crystalline silicon. While the main-stream approach of fitting a MLFF is to use a small and localized training sets from molecular…
Machine learning force fields (MLFFs) are an attractive alternative to ab-initio methods for molecular dynamics (MD) simulations. However, they can produce unstable simulations, limiting their ability to model phenomena occurring over…
Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years,…
Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…
In general-purpose particle detectors, the particle-flow algorithm may be used to reconstruct a comprehensive particle-level view of the event by combining information from the calorimeters and the trackers, significantly improving the…
Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and accurate prediction of macroscopic properties from ab initio…
Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipeline: molecules are encoded as sequences, graphs, or point…
Recently, Graph Neural Network based Force Field (GNNFF) models are widely used in Molecular Dynamics (MD) simulation, which is one of the most cost-effective means in semiconductor material research. However, even such models provide high…
This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while being able to incorporate long-range electrostatic…
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Accurate molecular property prediction is central to drug discovery, catalysis, and process design, yet real-world applications are often limited by small datasets. Molecular foundation models provide a promising direction by learning…
Deep neural networks show great potential for automating various visual quality inspection tasks in manufacturing. However, their applicability is limited in more volatile scenarios, such as remanufacturing, where the inspected products and…
The tradeoff between precision and performance in molecular simulations can nowadays be addressed by machine-learned force fields (MLFF), which combine \textit{ab initio} accuracy with force field numerical efficiency. Different from…
The valence force field (VFF) model is a concise physical interpretation of the atomic interaction in terms of the bond and angle variations in the explicit quadratic functional form, while the machine learning (ML) method is a flexible…