Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions.
J. Chem. Inf. Model., 2024
MolX: Enhancing Large Language Models for Molecular Learning with A Multi-Modal Extension.
CoRR, 2024
Are we Making Much Progress? Revisiting Chemical Reaction Yield Prediction from an Imbalanced Regression Perspective.
Proceedings of the Companion Proceedings of the ACM on Web Conference 2024, 2024
Large Language Model Based Multi-agents: A Survey of Progress and Challenges.
Proceedings of the Thirty-Third International Joint Conference on Artificial Intelligence, 2024
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.
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Proceedings of the Twelfth International Conference on Learning Representations, 2024
Application of Large Language Models in Chemistry Reaction Data Extraction and Cleaning.
Proceedings of the 33rd ACM International Conference on Information and Knowledge Management, 2024
Modeling non-uniform uncertainty in Reaction Prediction via Boosting and Dropout.
CoRR, 2023
What indeed can GPT models do in chemistry? A comprehensive benchmark on eight tasks.
CoRR, 2023
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks.
Proceedings of the Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, 2023
Graph-based Molecular Representation Learning.
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Proceedings of the Thirty-Second International Joint Conference on Artificial Intelligence, 2023
Graph-based Molecular Representation Learning.
CoRR, 2022
Few-Shot Graph Learning for Molecular Property Prediction.
Proceedings of the WWW '21: The Web Conference 2021, 2021