COATI: Multimodal Contrastive Pretraining for Representing and Traversing Chemical Space.

Benjamin Kaufman¹, Edward C Williams¹, Carl Underkoffler¹, Ryan Pederson¹, Narbe Mardirossian¹, Ian Watson¹, John Parkhill¹

¹Terray Therapeutics, Inc., 800 Royal Oaks Dr, Monrovia, California 91016, United States.

PubMed DOI

Abstract

Creating a successful small molecule drug is a challenging multiparameter optimization problem in an effectively infinite space of possible molecules. Generative models have emerged as powerful tools for traversing data manifolds composed of images, sounds, and text and offer an opportunity to dramatically improve the drug discovery and design process. To create generative optimization methods tha…

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