Informing geometric deep learning with electronic interactions to accelerate quantum chemistry
Zhuoran Qiao(Discovery Laboratories (United States)), Thomas F. Miller(California Institute of Technology), Anima Anandkumar(California Institute of Technology), Anders S. Christensen(University of Copenhagen), Frederick R. Manby(Ensco (United States)), Matthew Welborn(Ensco (United States))
Cited by 87
Related Papers
Scientific discovery in the age of artificial intelligence
|Nature|2023|1.6k
Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes
|ACS Central Science|2015|223
Multi-modal molecule structure–text model for text-based retrieval and editing
|Nature Machine Intelligence|2023|156
State-specific protein–ligand complex structure prediction with a multiscale deep generative model
|Nature Machine Intelligence|2024|141
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
|The International Journal of High Performance Computing Applications|2022|97