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cs.LG2024
Two-Stage Pretraining for Molecular Property Prediction in the Wild
Kevin Tirta Wijaya, Minghao Guo, Michael Sun +3
Molecular deep learning models have achieved remarkable success in property prediction, but they often require large amounts of labeled data. The challenge is that, in real-world a…
physics.chem-ph2024
TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
Kevin Tirta Wijaya, Navid Ansari, Hans-Peter Seidel +1
Data-driven generation of molecules with desired properties, also known as inverse molecular design (IMD), has attracted significant attention in recent years. Despite the signific…