876 citations · 2.5k across the 28 of their papers we have counts for
4 papers · 1 filter
BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale
Carl Poelking, Felix A. Faber, Bingqing Cheng
We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guid…
High-pressure phase behaviors of titanium dioxide revealed by a -learning potential
Jacob G. Lee, Chris J. Pickard, Bingqing Cheng
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have intere…
Predicting the phase behaviors of superionic water at planetary conditions
Bingqing Cheng, Mandy Bethkenhagen, Chris J. Pickard +1
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoreticall…
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng +4
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from…