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cs.LG2026
ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
Andrew Y. Zhou, Sharvaree Vadgama, Sumanth Varambally +3
Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generatio…
cs.LG2025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
Peter Eckmann, Dongxia Wu, Germano Heinzelmann +2
Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in…