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Journal of Cheminformatics|July 30, 2025
DiffER : categorical diffusion ensembles for single-step chemical retrosynthesisSean Current, Ziqi Chen, Daniel Adu-Ampratwum, et al.Journal of Chemical Information and Modeling|July 29, 2025
log-RRIM: Yield Prediction via Local-to-Global Reaction Representation Learning and Interaction ModelingXiao Hu, Ziqi Chen, Daniel Adu-Ampratwum, et al.Journal of Chemical Information and Modeling|August 18, 2024
RLSynC: Offline-Online Reinforcement Learning for Synthon CompletionFrazier N Baker, Ziqi Chen, Daniel Adu-Ampratwum, et al.Arxiv|November 28, 2024
log-RRIM: Yield Prediction via Local-to-global Reaction Representation Learning and Interaction ModelingXiao Hu, Ziqi Chen, Bo Peng, et al.Nature Machine Intelligence|November 19, 2025
Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with GuidanceZiqi Chen, Bo Peng, Tianhua Zhai, et al.Nature Machine Intelligence|February 21, 2022
A Deep Generative Model for Molecule Optimization via One Fragment ModificationZiqi Chen, Martin Renqiang Min, Srinivasan Parthasarathy, et al.Topics in Cognitive Science|November 27, 2021
Knowledge Gaps: A Challenge for Agent-Based Automatic Task CompletionGoonmeet Bajaj, Sean Current, Daniel Schmidt, et al.Journal of Cheminformatics|October 15, 2025
PURE: policy-guided unbiased REpresentations for structure-constrained molecular generationAbhor Gupta, Barathi Lenin, Sean Current, et al.Findings of ACL. NAACL|January 6, 2026
Tooling or Not Tooling? The Impact of Tools on Language Agents for Chemistry Problem SolvingBotao Yu, Frazier N Baker, Ziru Chen, et al.IEEE Transactions on Knowledge and Data Engineering|April 24, 2023
M2: Mixed Models With Preferences, Popularities and Transitions for Next-Basket RecommendationBo Peng, Zhiyun Ren, Srinivasan Parthasarathy, et al.Pageof 45