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Improved motif-scaffolding with SE(3) flow matching., , , , , , , , , and 2 other author(s). CoRR, (2024)Scaling machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points., , , and . CoRR, (2023)Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics., , and . CoRR, (2020)Inverse design of 3d molecular structures with conditional generative neural networks., , , , and . CoRR, (2021)Automatic Identification of Chemical Moieties., , , , , and . CoRR, (2022)Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning., , , , and . J. Chem. Inf. Model., 63 (15): 4623-4632 (August 2023)SE(3)-equivariant prediction of molecular wavefunctions and electronic densities., , , , , and . NeurIPS, page 14434-14447. (2021)Generating equilibrium molecules with deep neural networks., , and . CoRR, (2018)Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules., , and . NeurIPS, page 7564-7576. (2019)Relevant Walk Search for Explaining Graph Neural Networks., , , , , and . ICML, volume 202 of Proceedings of Machine Learning Research, page 38301-38324. PMLR, (2023)