18 citations · 38 across the 7 of their papers we have counts for
4 papers · 1 filter
Graph Forward Distribution Matching for Molecular Inverse Design
Yihan Zhu, Yuhan Liu, Brett Savoie +2
Achieving precise control over multiple properties without sacrificing chemical validity remains a central challenge in molecular inverse design. Existing reinforcement learning (R…
ChemDIRT: A Diversified Instruction, Representation, and Task Benchmark for Robust Chemistry-LLM Evaluation
Eric Inae, Tim Gunn, Chris Bond +1
The rapid advancement of large language models (LLMs) has led to increasing interest in their application to scientific domains such as chemistry. However, existing chemistry bench…
Learning Repetition-Invariant Representations for Polymer Informatics
Yihan Zhu, Gang Liu, Eric Inae +2
Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aero…
Graph Diffusion Transformers for Multi-Conditional Molecular Generation
Gang Liu, Jiaxin Xu, Tengfei Luo +1
Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integra…