3 citations · 3 across the 4 of their papers we have counts for
4 papers · 1 filter
MolWorld: Molecule World Models for Actionable Molecular Optimization
Yang Qiao, Bo Pan, Hao-Wei Pang +3
Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often requires more than high predicted scores.…
Computational framework for multistep metabolic pathway design
Peter Zhiping Zhang, Jeffrey D. Varner
In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been…
Retrieval-Augmented Foundation Models for Matched Molecular Pair Transformations to Recapitulate Medicinal Chemistry Intuition
Bo Pan, Peter Zhiping Zhang, Hao-Wei Pang +4
Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-mole…
PepThink-R1: LLM for Interpretable Cyclic Peptide Optimization with CoT SFT and Reinforcement Learning
Ruheng Wang, Hang Zhang, Trieu Nguyen +5
Designing therapeutic peptides with tailored properties is hindered by the vastness of sequence space, limited experimental data, and poor interpretability of current generative mo…