4 papers
onepot-Bench 0: towards lab-aware in silico chemistry benchmarks
Brandon Wang, Andrei S. Tyrin, Daniil A. Boiko
Language models are playing an increasingly important role in laboratory science, performing tasks such as experiment planning, execution, and post-hoc analysis. However, precisely…
onepot CORE -- an enumerated chemical space to streamline drug discovery, enabled by automated small molecule synthesis and AI
Andrei S. Tyrin, Brandon Wang, Manuel Muñoz +2
The design-make-test-analyze cycle in early-stage drug discovery remains constrained primarily by the "make" step: small-molecule synthesis is slow, costly, and difficult to scale…
AI Agents in Drug Discovery
Srijit Seal, Dinh Long Huynh, Moudather Chelbi +17
Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research wor…
Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs
Daniil A. Boiko, Thiago Reschützegger, Benjamin Sanchez-Lengeling +2
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learn…