Mayk Caldas
Member of Technical Staff
Mayk is a scientist specializing in AI for biochemistry research, leveraging artificial intelligence and molecular design to advance drug delivery and materials discovery. During his PhD, he developed an automated pipeline to study flexible carriers in drug delivery using molecular dynamics simulations, and his postdoctoral work focused on AI-driven materials design. Passionate about the intersection of artificial intelligence and molecular design, Mayk aims to remodel scientific discovery.
Authored by
Mayk Caldas
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Featured Papers
A review of large language models and autonomous agents in chemistry
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Bayesian Optimization of Catalysts With In-context Learning
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pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules
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