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Journal of Chemical Theory and Computation|October 26, 2023
Integrated Molecular Modeling and Machine Learning for Drug DesignSong Xia, Eric Chen, Yingkai ZhangJournal of Chemical Information and Modeling|April 15, 2022
Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic Feature-Based Graph Neural Network with Transfer LearningDongdong Zhang, Song Xia, Yingkai ZhangJournal of Chemical Information and Modeling|January 17, 2025
Normalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual ScreeningSong Xia, Yaowen Gu, Yingkai ZhangJournal of Chemical Theory and Computation|January 6, 2023
Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental PropertiesSong Xia, Dongdong Zhang, Yingkai ZhangJournal of Chemical Information and Modeling|March 4, 2026
Fine-Tuning DiffDock-L for Allosteric Kinase DockingEric Chen, Justin Green, Yingkai ZhangJournal of Chemical Information and Modeling|September 16, 2025
Bioactivity Deep Learning for Complex Structure-Free Compound-Protein Interaction PredictionYaowen Gu, Song Xia, Qi Ouyang, et al.Journal of Chemical Theory and Computation|March 17, 2025
Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural NetworkXiaolin Pan, Xudong Zhang, Song Xia, et al.Journal of Chemical Theory and Computation|June 6, 2024
Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural NetworksChao Han, Dongdong Zhang, Song Xia, et al.Journal of Chemical Information and Modeling|April 8, 2025
Unified Deep Learning of Molecular and Protein Language Representations with T5ProtChemThomas Kelly, Song Xia, Jieyu Lu, et al.Journal of Chemical Information and Modeling|March 8, 2021
Dataset Construction to Explore Chemical Space with 3D Geometry and Deep LearningJianing Lu, Song Xia, Jieyu Lu, et al.Pageof 65