65 citations · 65 across the 3 of their papers we have counts for
3 papers
cs.LG2019★ 65 cited
Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models
Guangyong Chen, Pengfei Chen, Chang-Yu Hsieh +9
We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of…
cond-mat.mtrl-sci2017
Gaussian-based coupled-cluster theory for the ground state and band structure of solids
James McClain, Qiming Sun, Garnet Kin-Lic Chan +1
We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. W…
physics.chem-ph2014
Libcint: An efficient general integral library for Gaussian basis functions
Qiming Sun
An efficient integral library Libcint was designed to automatically implement general integrals for Gaussian-type scalar and spinor basis functions. The library can handle arbitrar…