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Gabriel Marques
Gabriel Marques
Schrödinger
Reinforcement learning
Fullerene
Chemistry
Electron mobility
Statistical physics
2
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1
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0
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De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen.
2021
Journal of Physical Chemistry A
Gabriel Marques
Karl Leswing
Tim Robertson
David J. Giesen
Mathew D. Halls
Alexander Goldberg
Kyle Marshall
Joshua Staker
Tsuguo Morisato
Hiroyuki Maeshima
Hideyuki Arai
Masaru Sasago
Eiji Fujii
Nobuyuki N. Matsuzawa
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Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization
2020
ChemRxiv
Phani Ghanakota
Pieter H. Bos
Kyle D. Konze
Joshua Staker
Gabriel Marques
Kyle Marshall
Karl Leswing
Robert Abel
Sathesh Bhat
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