New Paradigms in Machine Learning for Materials Design: ML Forcefields, De Novo Design, and LLMs

Anand Chandrasekaran

[A5-P501-09] New Paradigms in Machine Learning for Materials Design: ML Forcefields, De Novo Design, and LLMs

*Anand Chandrasekaran¹, Garvit Agarwal¹, H. Shaun Kwak², Tsuguo Morisato³, Mathew D. Halls⁴, Karl Leswing¹ (1. Schrödinger Inc., New York, New York, 10036 (United States of America), 2. Schrödinger Inc., Portland, Oregon, 97204 (United States of America), 3. Schrödinger K.K., Chiyoda-ku, Tokyo 100-0005 (Japan), 4. Schrödinger Inc., San Diego, California, 92121 (United States of America))

キーワード：Machine Learning, DFT, Informatics, LLM, force fields, de novo design

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[A5-P501] Poster 501

[A5-P501-09] New Paradigms in Machine Learning for Materials Design: ML Forcefields, De Novo Design, and LLMs