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cs.LG2026
Pseudodata-guided Invariant Representation Learning Boosts the Out-of-Distribution Generalization in Enzymatic Kinetic Parameter Prediction
Haomin Wu, Zhiwei Nie, Hongyu Zhang +1
Accurate prediction of enzyme kinetic parameters is essential for understanding catalytic mechanisms and guiding enzyme engineering.However, existing deep learning-based enzyme-sub…
cs.LG2025
MTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction
Zishan Shu, Yufan Deng, Hongyu Zhang +2
Activity cliff prediction is a critical task in drug discovery and material design. Existing computational methods are limited to handling single binding targets, which restricts t…