Gregory W. Kyro Email & Phone Number

I am a Chemistry PhD Student at Yale, Fellow of the National Science Foundation, and Founder and President of the Yale University Chapter of the Biophysical Society.During the first year of my PhD, I created HAC-Net — a deep learning model that, at the time, was the state of the art for predicting protein-ligand binding affinity — which was used to identify a potential inhibitor of a G protein-coupled receptor whose overexpression leads to cancer and multiple sclerosis. During the second year of my PhD, I created ChemSpaceAL — the first active learning methodology for fine-tuning a molecular generative model toward a specified protein target — which is being utilized in collaboration with experimental biochemists at Brown University to design small-molecule binders to the HNH domain of CRISPR-Cas9 to enhance its specificity for target DNA sequences. During the third year of my PhD, I created CardioGenAI — a generative machine learning-based framework for re-engineering drugs for reduced hERG-related cardiotoxicity while preserving their primary pharmacology — which I applied to specific programs within Pfizer R&D that were dealing with hERG liabilities. During the fourth and last year of my PhD, I developed T-ALPHA — the current state-of-the-art deep learning model for predicting protein-ligand binding affinity – which incorporates an uncertainty-aware self-learning method for protein-specific alignment.In addition, I developed a method for describing intraprotein information transfer as the propagation of electrostatic couplings throughout a secondary structure element-based network, which has led to valuable insights into the allosteric mechanisms of multiple important biological systems. Moreover, I have developed software for PROTACs screening at OpenEye Scientific, aided in the development of quantum computing-based methods for studying small molecules in collaboration with NVIDIA and Moderna, and contributed to the fine-tuning of OpenAI’s next-generation LLM.I co-developed an innovative AI-based drug discovery framework that was acquired by Merck Group and is currently being integrated across multiple teams within the company. I have also published numerous papers in top-tier academic journals, won first place at highly selective and competitive competitions, presented my work at several conferences, created multiple Python packages, and established various collaborations with labs around the world. For these reasons, I have received multiple highly prestigious awards and appeared in Yale News multiple times.