77 citations · 94 across the 6 of their papers we have counts for
6 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…
Machine learning meets mass spectrometry: a focused perspective
Daniil A. Boiko, Valentine P. Ananikov
Mass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many othe…
Emergent autonomous scientific research capabilities of large language models
Daniil A. Boiko, Robert MacKnight, Gabe Gomes
Transformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and comput…