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3 Results
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Workshop
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Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search Akshay Subramanian · James Damewood · Juno Nam · Kevin P. Greenman · Avni Singhal · Rafael Gomez-Bombarelli |
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Poster
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Fri 16:30 |
DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials Kuzma Khrabrov · Anton Ber · Artem Tsypin · Konstantin Ushenin · Egor Rumiantsev · Alexander Telepov · Dmitry Protasov · Ilya Shenbin · Anton Alekseev · Mikhail Shirokikh · Sergey Nikolenko · Elena Tutubalina · Artur Kadurin |
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Workshop
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Crystal Design Amidst Noisy DFT Signals: A Reinforcement Learning Approach Prashant Govindarajan · Mathieu Reymond · Santiago Miret · Mariano Phielipp · Sarath Chandar |