54 citations · 58 across the 4 of their papers we have counts for
4 papers
Fold-CP: A Context Parallelism Framework for Biomolecular Modeling
Dejun Lin, Simon Chu, Vishanth Iyer +35
Understanding cellular machinery requires atomic-scale reconstruction of large biomolecular assemblies. However, predicting the structures of these systems has been constrained by…
Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow
Zhonglin Cao, Mario Geiger, Allan dos Santos Costa +6
Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art d…
Guest Editorial: Special Topic on Software for Atomistic Machine Learning
Matthias Rupp, Emine Küçükbenli, Gábor Csányi
A survey of the contributions to the Journal of Chemical Physics' Special Topic on Software for Atomistic Machine Learning.
{\it Ab initio} NMR chemical shifts and quadrupolar parameters for phases and their precursors
Ary R. Ferreira, Emine Küçükbenli, Alexandre A. Leitão +1
The Gauge-Including Projector Augmented Wave (GIPAW) method, within the Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) framework, is applied to compute so…