activity
20242026
most citedChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System

1 citations · 1 across the 10 of their papers we have counts for

collaborators
Showing cs.LGShow all

5 papers · 1 filter

cs.LG2026

Minimal Witness Reinforcement Learning

T. Y. Tsui, Zihao Ye, Pengxiang Cai +3

``What are the irreducible conditions that are sufficient to produce an outcome?'' is one of the most common questions that recur across computation and science. Its answers, the m…

cs.LG2026

Curriculum Reinforcement Learning Can Incentivize Reasoning Capacity in LLMs Beyond the Base Model

Pengxiang Cai, Tianchen Fang, Xiaohan Li +3

Reinforcement learning with verifiable rewards (RLVR) is widely viewed as a promising path toward continuously improving large language models. Recent works, however, suggest that…

cs.LG2026

Don't Retrain, Just Reuse: Recovering Dual-Target Molecules from Single-Target Diffusion Models

Qingyuan Zeng, Pengxiang Cai, Zixin Guan +4

Designing a single molecule that modulates two targets is a promising strategy for polypharmacology, but it remains substantially harder than standard single-target generation beca…

cs.LG2025

Strengthening LLMs for Tabular Prediction with Structural Priors

Pengxiang Cai, Zihao Gao, Wanchen Lian +2

Tabular prediction has long been dominated by gradient-boosted decision trees and specialized deep tabular models, while large language models (LLMs) remain difficult to make compe…

cs.LG2025★ 1 cited

ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System

Dong Han, Zhehong Ai, Pengxiang Cai +16

Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Her…