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Journal of Chemical Information and Modeling|November 4, 2025
A Solvent Selection Framework for Porous Organic PolymersXue Fang, Ulzhalgas Karatayeva, John D Worth, et al.
Journal of Chemical Information and Modeling|November 4, 2025
AGDNGDA: Unraveling Drug-Associated Genes with Adaptive Graph Diffusion NetworksXiaowen Hu, Che Zhang, Yanhao Fan, et al.
Journal of Chemical Information and Modeling|November 17, 2025
Overcoming Small Data Limitations in Materials Informatics: Interpretable Predictive Modeling of Optical Limiting Efficiency Using the CORRELATO AlgorithmAlexander Yu Tolbin, Mikhail S Savelyev, Pavel N Vasilevsky, et al.
Journal of Chemical Information and Modeling|November 18, 2025
MGCL-CAP: Masked Graph Contrastive Learning with Gated Cross-Attention for Chemical Allergenicity PredictionJiahui Guan, Qianhui Jiang, Peilin Xie, et al.
Journal of Chemical Information and Modeling|November 18, 2025
Generative AI for the Design of Molecules: Advances and ChallengesYan Sun, Lianghong Chen, Zihao Jing, et al.
Journal of Chemical Information and Modeling|October 31, 2025
A Comprehensive Machine Learning Model for Metal-Ligand Binding Prediction: Applications in Chemistry and BiologyErandika Karunaratne, Federico Zahariev, Marilú Pérez García
Journal of Chemical Information and Modeling|October 31, 2025
Learning Binding Affinities via Fine-Tuning of Protein and Ligand Language ModelsRohan Gorantla, Aryo Pradipta Gema, Ian Xi Yang, et al.
Journal of Chemical Information and Modeling|October 9, 2025
Multiscale Computational Workflow to Determine Stability of Disulfide Bridges in Proteins─Application to IgG AntibodiesSani Idris Alhassan, Tomáš Kubař, Marcus Elstner, et al.
Journal of Chemical Information and Modeling|October 8, 2025
RIGR: Resonance-Invariant Graph Representation for Molecular Property PredictionAkshat Shirish Zalte, Hao-Wei Pang, Anna C Doner, et al.
Journal of Chemical Information and Modeling|October 18, 2025
Machine Learning-Guided Generation of Novel Pseudo-Natural Products: Applications to Accelerate Drug DiscoveryWenyu Lu, Xiaoqian Peng, Yan Huang, et al.
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