1 citations · 1 across the 2 of their papers we have counts for
3 papers
cs.LG2022★ 1 cited
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry
Hatem Helal, Jesun Firoz, Jenna Bilbrey +5
Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitivel…
cs.LG2020
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data
Sutanay Choudhury, Jenna A. Bilbrey, Logan Ward +5
Intermolecular and long-range interactions are central to phenomena as diverse as gene regulation, topological states of quantum materials, electrolyte transport in batteries, and…
physics.chem-ph2020
Massively parallel quantum chemical density matrix renormalization group method
Jiří Brabec, Jan Brandejs, Karol Kowalski +3
We present, to the best of our knowlegde, the first attempt to exploit the supercomputer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations.…