2 citations · 2 across the 2 of their papers we have counts for
6 papers
Towards Diverse Scientific Hypothesis Search with Large Language Models
Haorui Wang, Parshin Shojaee, Kazem Meidani +7
Large language models (LLMs) are on the rise for accelerating scientific discovery, most recently in advanced tasks such as generating valid scientific hypotheses. Yet in many disc…
LLM-Augmented Chemical Synthesis and Design Decision Programs
Haorui Wang, Jeff Guo, Lingkai Kong +4
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug develop…
Diffusion Models as Constrained Samplers for Optimization with Unknown Constraints
Lingkai Kong, Yuanqi Du, Wenhao Mu +8
Addressing real-world optimization problems becomes particularly challenging when analytic objective functions or constraints are unavailable. While numerous studies have addressed…
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Haorui Wang, Marta Skreta, Cher-Tian Ser +11
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutiona…
Aligning Large Language Models with Representation Editing: A Control Perspective
Lingkai Kong, Haorui Wang, Wenhao Mu +7
Aligning large language models (LLMs) with human objectives is crucial for real-world applications. However, fine-tuning LLMs for alignment often suffers from unstable training and…
Generalized Flow Matching for Transition Dynamics Modeling
Haibo Wang, Yuxuan Qiu, Yanze Wang +2
Simulating transition dynamics between metastable states is a fundamental challenge in dynamical systems and stochastic processes with wide real-world applications in understanding…