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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…
Comprehensive Quantum Framework for Describing Retarded and Non-Retarded Molecular Interactions in External Electric Fields
Mohammad Reza Karimpour, Dmitry V. Fedorov, Alexandre Tkatchenko
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To…
Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
Mohammad Reza Karimpour, Dmitry V. Fedorov, Alexandre Tkatchenko
By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to…
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…
Quantum-Mechanical Force Balance Between Multipolar Dispersion and Pauli Repulsion in Atomic van der Waals Dimers
Ornella Vaccarelli, Dmitry V. Fedorov, Martin Stöhr +1
The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and re…