5 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…
PLaD: Preference-based Large Language Model Distillation with Pseudo-Preference Pairs
Rongzhi Zhang, Jiaming Shen, Tianqi Liu +7
Large Language Models (LLMs) have exhibited impressive capabilities in various tasks, yet their vast parameter sizes restrict their applicability in resource-constrained settings.…
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…