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cs.LG2026
Tabular foundation models for in-context prediction of molecular properties
Karim K. Ben Hicham, Jan G. Rittig, Martin Grohe +1
Accurate molecular property prediction is central to drug discovery, catalysis, and process design, yet real-world applications are often limited by small datasets. Molecular found…
cs.LG2026
Amortized Molecular Optimization via Group Relative Policy Optimization
Muhammad bin Javaid, Hasham Hussain, Ashima Khanna +5
In structurally constrained molecular optimization, state-of-the-art methods restart an expensive oracle-driven search from scratch for every new input structure, scaling poorly to…