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Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules

by Barrett, Rhyan, Westermayr, Julia
Published in The journal of physical chemistry letters (11.01.2024)

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High-throughput property-driven generative design of functional organic molecules

by Westermayr, Julia, Gilkes, Joe, Barrett, Rhyan, Maurer, Reinhard J
Published in Nature Computational Science (01.02.2023)

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Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules

by Barrett, Rhyan, Westermayr, Julia
Year of Publication 05.10.2023

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Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules

by Barrett, Rhyan, Westermayr, Julia
Published in arXiv.org (05.10.2023)

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Parameterizing Intersecting Surfaces via Invariants

by Gutleb, Timon S, Barrett, Rhyan, Westermayr, Julia, Ortner, Christoph
Year of Publication 04.07.2024

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High-throughput property-driven generative design of functional organic molecules

by Westermayr, Julia, Gilkes, Joe, Barrett, Rhyan, Maurer, Reinhard J
Published in arXiv.org (06.02.2023)

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Paper Journal Article

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Parameterizing Intersecting Surfaces via Invariants

by Gutleb, Timon S, Barrett, Rhyan, Westermayr, Julia, Ortner, Christoph
Published in arXiv.org (04.07.2024)

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Paper

Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules

High-throughput property-driven generative design of functional organic molecules

Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules

Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules

Parameterizing Intersecting Surfaces via Invariants

High-throughput property-driven generative design of functional organic molecules

Parameterizing Intersecting Surfaces via Invariants

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