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Scientific Reports|November 6, 2023
A universal framework for accurate and efficient geometric deep learning of molecular systemsShuo Zhang, Yang Liu, Lei XieIJCAI : Proceedings of the Conference|August 13, 2020
Improving Attention Mechanism in Graph Neural Networks via Cardinality PreservationShuo Zhang, Lei XieJournal of Cheminformatics|May 21, 2026
Sequence-based drug-target binding site pre-training enables cryptic pocket detection and improves binding affinity and kinetics predictionShuo Zhang, Li Xie, Daniel Tiourine, et al.Frontiers in Genetics|February 18, 2020
Heterogeneous Multi-Layered Network Model for Omics Data Integration and AnalysisBohyun Lee, Shuo Zhang, Aleksandar Poleksic, et al.Nature Machine Intelligence|January 15, 2026
Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacologyAmitesh Badkul, Li Xie, Shuo Zhang, et al.Biorxiv : the Preprint Server for Biology|June 4, 2026
Sequence-based Drug-Target Binding Site Pre-training Enables Cryptic Pocket Detection and Improves Binding Affinity and Kinetics PredictionShuo Zhang, Li Xie, Daniel Tiourine, et al.Research Square|December 7, 2021
Exploration of Dark Chemical Genomics Space via Portal Learning: Applied to Targeting the Undruggable Genome and COVID-19 Anti-Infective PolypharmacologyTian Cai, Li Xie, Muge Chen, et al.Biorxiv : the Preprint Server for Biology|May 25, 2026
A Scalable Sign-Aware Multi-Omics Knowledge Graph Foundation Model for Mechanistic Drug Action and Clinical Response PredictionsMohammadsadeq Mottaqi, Shuo Zhang, Ian Adoremos, et al.BMC Bioinformatics|May 3, 2022
Exploration of chemical space with partial labeled noisy student self-training and self-supervised graph embeddingYang Liu, Hansaim Lim, Lei XieExpert Opinion on Drug Discovery|May 5, 2022
Reinforcement learning for systems pharmacology-oriented and personalized drug designRyan K Tan, Yang Liu, Lei XiePageof 2,715