23 citations · 31 across the 4 of their papers we have counts for
4 papers
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design
Amit Kadan, Kevin Ryczko, Erika Lloyd +2
Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired p…
Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning
Amit Kadan, Kevin Ryczko, Andrew Wildman +3
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a g…
Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs
Alan E. Rask, Lee Huntington, SungYeon Kim +16
Accurate solutions to the electronic Schrödinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and dis…
Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers
Valentin Senicourt, James Brown, Alexandre Fleury +10
Tangelo [link: https://github.com/goodchemistryco/Tangelo] is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, rel…