Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions.
Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof.
Machine-learned force fields (ML-FFs) combine the accuracy of ab initio methods with the efficiency of conventional force fields.
In recent years, the use of Machine Learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational complexity of traditional electronic-structure methods.
The analysis of sGDML molecular dynamics trajectories yields new qualitative insights into dynamics and spectroscopy of small molecules close to spectroscopic accuracy.
Chemical Physics Computational Physics Data Analysis, Statistics and Probability
We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model.
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science.
Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics.
Ranked #5 on Formation Energy on Materials Project
Formation Energy Chemical Physics Materials Science
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space.
Ranked #12 on Formation Energy on QM9