876 citations · 1k across the 6 of their papers we have counts for
6 papers
Accurate global machine learning force fields for molecules with hundreds of atoms
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke +4
Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms…
Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela +2
Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fract…
Improving Molecular Force Fields Across Configurational Space by Combining Supervised and Unsupervised Machine Learning
Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo +1
The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability…
Challenges for Machine Learning Force Fields in Reproducing Potential Energy Surfaces of Flexible Molecules
Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky +1
Dynamics of flexible molecules are often determined by an interplay between local chemical bond fluctuations and conformational changes driven by long-range electrostatics and van…
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng +4
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from…
Dynamical Strengthening of Covalent and Non-Covalent Molecular Interactions by Nuclear Quantum Effects at Finite Temperature
Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela +2
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic…