290 citations
- Argonne Leadership Computing Facility2 papers
- Argonne National LaboratoryUS2 papers
- Center for Nanophase Materials Sciences2 papers
- Oak Ridge National LaboratoryUS2 papers
- Sandia National LaboratoriesUS2 papers
- Brown UniversityUS1 paper
- Centre National de la Recherche ScientifiqueFR1 paper
- Institut de minéralogie, de physique des matériaux et de cosmochimieFR1 paper
- Intel (United States)US1 paper
- Lawrence Berkeley National LaboratoryUS1 paper
- Lawrence Livermore National LaboratoryUS1 paper
- North Carolina State UniversityUS1 paper
4 papers
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training
Zaiyun Lin, Shiqiu Yin, Lei Shi +2
Retrosynthesis prediction is one of the fundamental challenges in organic chemistry and related fields. The goal is to find reactants molecules that can synthesize product molecule…
An efficient hybrid orbital representation for quantum Monte Carlo calculations
Ye Luo, Kenneth P. Esler, Paul R. C. Kent +1
The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunc…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
A GPU Accelerated Aggregation Algebraic Multigrid Method
Rajesh Gandham, Ken Esler, Yongpeng Zhang
We present an efficient, robust and fully GPU-accelerated aggregation-based algebraic multigrid preconditioning technique for the solution of large sparse linear systems. These lin…