By day, I'm a Ph.D. candidate in John D. Chodera Lab at Memorial Sloan Kettering Cancer Center, where I use in using graph neural modeling to facilitate all asepcts of drug discovery---from statistical (active learning on chemical space) to physical (construction of force fields). When night falls, I write experimental short stories at the City College of New York.
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choderalab/espaloma
choderalab/espaloma PublicExtensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
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