1.2k citations · 1.3k across the 2 of their papers we have counts for
2 papers
physics.chem-ph2020★ 1.2k cited
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
physics.chem-ph2018★ 9 cited
Compressing physical properties of atomic species for improving predictive chemistry
John E. Herr, Kevin Koh, Kun Yao +1
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to co…