Latest Research Publications - Life Science Network

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Created 14 Sep 2026

Deep Learning Foundation Models for Low-Data Regimes from Classical Molecular Descriptors.

by Jackson W Burns, Akshat Shirish Zalte, Charlles R A Abreu, Jochen Sieg, Christian Feldmann, Miriam Mathea, William H Green — Journal of chemical information and modeling. Volume 66(17): 10692-10701. Sep 14, 2026.
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Created 14 Sep 2026

Chemically Interpretable Explanations for Molecular Property Prediction via Fragment-Level Shapley Values.

by Jannik P Roth — Journal of chemical information and modeling. Volume 66(17): 10661-10673. Sep 14, 2026.
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Created 14 Sep 2026

Mechanistic Origins of Enhanced PET Hydrolase Activity from Molecular Dynamics and Deep Learning-Assisted Network Analysis.

by Jiawen Wang, Haozhe Pan, Huilong Dong, Yujin Ji, Youyong Li — Journal of chemical information and modeling. Volume 66(17): 11289-11304. Sep 14, 2026.
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Created 14 Sep 2026

BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States.

by Aaron G Garrison, Jacob W Toney, Tatiana Nikolaeva, Roland G St Michel, Christopher J Stein, Heather J Kulik — Journal of chemical information and modeling. Volume 66(17): 11075-11095. Sep 14, 2026.
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Created 14 Sep 2026

Unimodal vs Multimodal Learning: A Systematic Evaluation of Fusion Strategies and Model Design for Molecular Property Prediction and Uncertainty Quantification.

by Joseph Wasswa, George William Kajjumba, Bharath Ramsundar — Journal of chemical information and modeling. Volume 66(17): 11106-11121. Sep 14, 2026.
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Created 14 Sep 2026

Combining AI Structure Prediction and Integrative Modeling for Nanobody-Antigen Complexes.

by Miguel Sánchez-Marín, Marco Giulini, Alexandre M J J Bonvin — Journal of chemical information and modeling. Volume 66(17): 11445-11458. Sep 14, 2026.
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Created 14 Sep 2026

MMU-DPI: Enhancing Generalization in Drug-Protein Interaction Prediction through Multimodal Learning and a Label Mix Strategy.

by Jiahao Wei, Tie Shen — Journal of chemical information and modeling. Volume 66(17): 10548-10563. Sep 14, 2026.
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Created 14 Sep 2026

PPsAMP: A Novel Computational Framework for Short Antimicrobial Peptide Identification by Fusing Fine-Tuned Semantic and Physicochemical Features via Cross-Attention.

by Shengxi Liu, Xizhe Gao, Jingyuan Wang, Zhihui Li, Yifan Liu, Yushan Wang, Tao Hou, Fu Liu, Yun Liu — Journal of chemical information and modeling. Volume 66(17): 11491-11502. Sep 14, 2026.
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Created 14 Sep 2026

Leveraging the Condensed Graph of Reaction for Clustering Retrosynthetic Pathways.

by Almaz Gilmullin, Tagir Akhmetshin, Dmitry Zankov, Olga Klimchuk, Dragos Horvath, Timur Madzhidov, Alexandre Varnek — Journal of chemical information and modeling. Volume 66(17): 10919-10934. Sep 14, 2026.
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Created 14 Sep 2026

Predicting Antibody-Antigen Mutation ΔΔG via Side-Specific Protein Language Models and Paired Geometric Graph Learning.

by Wenchi Ge, Qijia Yu, Jincen Shuai, Qi Zhao — Journal of chemical information and modeling. Volume 66(17): 11503-11526. Sep 14, 2026.
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