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cs.LG2025
GP-MoLFormer-Sim: Test Time Molecular Optimization through Contextual Similarity Guidance
Jiri Navratil, Jarret Ross, Payel Das +4
The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology…
cs.AI2025★ 7 cited
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond
Kehan Guo, Yili Shen, Gisela Abigail Gonzalez-Montiel +8
The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic a…