3 citations · 6 across the 6 of their papers we have counts for
4 papers · 1 filter
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
Gang Liu, Michael Sun, Wojciech Matusik +2
While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty st…
Procedural Synthesis of Synthesizable Molecules
Michael Sun, Alston Lo, Minghao Guo +3
Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize b…
Representing Molecules as Random Walks Over Interpretable Grammars
Michael Sun, Minghao Guo, Weize Yuan +10
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate t…
Boundary Exploration for Bayesian Optimization With Unknown Physical Constraints
Yunsheng Tian, Ane Zuniga, Xinwei Zhang +5
Bayesian optimization has been successfully applied to optimize black-box functions where the number of evaluations is severely limited. However, in many real-world applications, i…