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Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries., , , , and . J. Chem. Inf. Model., 61 (1): 493-504 (2021)Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis and Reaction Prediction., and . J. Chem. Inf. Model., 62 (15): 3503-3513 (2022)Uncertainty Quantification Using Neural Networks for Molecular Property Prediction., , , , and . J. Chem. Inf. Model., 60 (8): 3770-3780 (2020)SCScore: Synthetic Complexity Learned from a Reaction Corpus., , , and . J. Chem. Inf. Model., 58 (2): 252-261 (2018)Prefix-tree Decoding for Predicting Mass Spectra from Molecules., , , and . CoRR, (2023)Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics., , , , , , , , , and . CoRR, (2021)De novo PROTAC design using graph-based deep generative models., , and . CoRR, (2022)Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations., , and . CoRR, (2021)Machine learning modeling of family wide enzyme-substrate specificity screens., , , and . CoRR, (2021)Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design., , and . ICLR, OpenReview.net, (2022)