68 citations · 93 across the 11 of their papers we have counts for
11 papers
ASAP: Agent-System Co-Design for Wall-Clock-Centered Auto HPO Research for ML Experiments
Taicheng Guo, Haomin Zhuang, Kehan Guo +4
Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within…
AutoLLMResearch: Training Research Agents for Automating LLM Experiment Configuration - Learning from Cheap, Optimizing Expensive
Taicheng Guo, Nitesh V. Chawla, Olaf Wiest +1
Effectively configuring scalable large language model (LLM) experiments, spanning architecture design, hyperparameter tuning, and beyond, is crucial for advancing LLM research, as…
ChemOrch: Empowering LLMs with Chemical Intelligence via Synthetic Instructions
Yue Huang, Zhengzhe Jiang, Xiaonan Luo +12
Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the mi…
LLMs4All: A Review of Large Language Models Across Academic Disciplines
Yanfang Ye, Zheyuan Zhang, Tianyi Ma +26
Cutting-edge Artificial Intelligence (AI) techniques keep reshaping our view of the world. For example, Large Language Models (LLMs) based applications such as ChatGPT have shown t…
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
Andrew Ferguson, Marisa LaFleur, Lars Ruthotto +97
This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 w…
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond
Kehan Guo, Yili Shen, Gisela Abigail Gonzalez-Montiel +8
The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic a…
MolX: Enhancing Large Language Models for Molecular Understanding With A Multi-Modal Extension
Khiem Le, Zhichun Guo, Kaiwen Dong +8
Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understandi…
Are we making much progress? Revisiting chemical reaction yield prediction from an imbalanced regression perspective
Yihong Ma, Xiaobao Huang, Bozhao Nan +4
The yield of a chemical reaction quantifies the percentage of the target product formed in relation to the reactants consumed during the chemical reaction. Accurate yield predictio…
Large Language Model based Multi-Agents: A Survey of Progress and Challenges
Taicheng Guo, Xiuying Chen, Yaqi Wang +5
Large Language Models (LLMs) have achieved remarkable success across a wide array of tasks. Due to the impressive planning and reasoning abilities of LLMs, they have been used as a…
ReactionTeam: Teaming Experts for Divergent Thinking Beyond Typical Reaction Patterns
Taicheng Guo, Changsheng Ma, Xiuying Chen +6
Reaction prediction, a critical task in synthetic chemistry, is to predict the outcome of a reaction based on given reactants. Generative models like Transformer have typically bee…
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
Yanqiao Zhu, Jeehyun Hwang, Keir Adams +10
Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are e…