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cs.LG2025
De novo generation of functional terpene synthases using TpsGPT
Hamsini Ramanathan, Roman Bushuiev, Matouš Soldát +5
Terpene synthases (TPS) are a key family of enzymes responsible for generating the diverse terpene scaffolds that underpin many natural products, including front-line anticancer dr…
cs.LG2025★ 1 cited
Generalization Beyond Benchmarks: Evaluating Learnable Protein-Ligand Scoring Functions on Unseen Targets
Jakub Kopko, David Graber, Saltuk Mustafa Eyrilmez +4
As machine learning becomes increasingly central to molecular design, it is vital to ensure the reliability of learnable protein-ligand scoring functions on novel protein targets.…