699 citations · 712 across the 8 of their papers we have counts for
8 papers
Topological Fingerprints of Commensurate Order in Twisted Moiré Lattices
Collin J. Kovacs, Jiangxu Li, Yang Zhang +3
Moiré patterns in twisted bilayer materials exhibit long-range periodic order that is highly sensitive to twist angle. Identifying commensurate angles from real-space atomic struct…
OrbGNN: A Wave function-based Machine Learning Interelectronic Representation
Brody Quebedeaux, Shahzad Akram, Markus Reiher +1
Machine learning interatomic potentials (MLIPs) have become emerging tools in molecular modeling and computational chemistry. By learning high-dimensional potential energy surfaces…
Autonomous Transition State Search with Soft Actor-Critic Reinforcement Learning
Utham Suresh, Konstantinos D. Vogiatzis
Transition state (TS) search is a crucial step in understanding chemical reactivity and mechanisms, yet conventional algorithms remain computationally intensive and heavily reliant…
Non-covalent Interactions at cm Accuracy: Data Efficient Physics-Informed Distillation for Machine Learning Interatomic Potentials
Yulin Shen, Shahzad Akram, Louis Primeau +4
Foundation models in atomistic machine learning encode interaction physics across diverse atomic environments, but whether that structure can be transferred when building specialis…
DDCCNet: Physics-enhanced Multitask Neural Networks for Data-driven Coupled-cluster
P. D. Varuna S. Pathirage, Konstantinos D. Vogiatzis
We present the data-driven coupled-cluster deep network (DDCCNet), a family of multitask, physics-enhanced deep learning architectures designed to predict coupled-cluster singles a…
Accurate Helium-Benzene Potential: from CCSD(T) to Gaussian Process Regression
Shahzad Akram, Sutirtha Paul, Collin Kovacs +3
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-be…
Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
Grier M. Jones, Run. R. Li, A. Eugene DePrince +1
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic struc…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…