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cs.LG2026
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…
cs.LG2026
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…
physics.chem-ph2026
ADEPT-PolyGraphMT: Automated Molecular Simulation and Multi-Task Multi-Fidelity Machine Learning for Polymer Property Generation and Prediction
Sobin Alosious, Yuhan Liu, Jiaxin Xu +4
The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple pro…