10 papers
When Do Multi-Agent Systems Help? An Information Bottleneck Perspective
Wendi Yu, Lianhao Zhou, Xiangjue Dong +6
LLM powered multi-agent systems (MAS) have emerged as a promising paradigm for complex tasks. However, their advantages over single-agent systems (SAS) remain unclear, with perform…
Goal-driven Bayesian Optimal Experimental Design for Robust Decision-Making Under Model Uncertainty
Jinwoo Go, Xiaoning Qian, Byung-Jun Yoon
Bayesian optimal experimental design (BOED) selects experiments to maximize information gain about model parameters. However, in decision-critical settings, reducing parameter unce…
A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials
Cong Fu, Yuchao Lin, Zachary Krueger +8
Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theor…
Cost-effective Reduced-Order Modeling via Bayesian Active Learning
Amir Hossein Rahmati, Nathan M. Urban, Byung-Jun Yoon +1
Machine Learning surrogates have been developed to accelerate solving systems dynamics of complex processes in different science and engineering applications. To faithfully capture…
C-LoRA: Contextual Low-Rank Adaptation for Uncertainty Estimation in Large Language Models
Amir Hossein Rahmati, Sanket Jantre, Weifeng Zhang +4
Low-Rank Adaptation (LoRA) offers a cost-effective solution for fine-tuning large language models (LLMs), but it often produces overconfident predictions in data-scarce few-shot se…
Epidemiological Model Calibration via Graybox Bayesian Optimization
Puhua Niu, Byung-Jun Yoon, Xiaoning Qian
In this study, we focus on developing efficient calibration methods via Bayesian decision-making for the family of compartmental epidemiological models. The existing calibration me…
LoRA-BERT: a Natural Language Processing Model for Robust and Accurate Prediction of long non-coding RNAs
Nicholas Jeon, Xiaoning Qian, Lamin SaidyKhan +2
Long non-coding RNAs (lncRNAs) serve as crucial regulators in numerous biological processes. Although they share sequence similarities with messenger RNAs (mRNAs), lncRNAs perform…
Understanding Uncertainty-based Active Learning Under Model Mismatch
Amir Hossein Rahmati, Mingzhou Fan, Ruida Zhou +3
Instead of randomly acquiring training data points, Uncertainty-based Active Learning (UAL) operates by querying the label(s) of pivotal samples from an unlabeled pool selected bas…
Hierarchical Neural Operator Transformer with Learnable Frequency-aware Loss Prior for Arbitrary-scale Super-resolution
Xihaier Luo, Xiaoning Qian, Byung-Jun Yoon
In this work, we present an arbitrary-scale super-resolution (SR) method to enhance the resolution of scientific data, which often involves complex challenges such as continuity, m…
Multi-modal Representation Learning for Cross-modal Prediction of Continuous Weather Patterns from Discrete Low-Dimensional Data
Alif Bin Abdul Qayyum, Xihaier Luo, Nathan M. Urban +2
World is looking for clean and renewable energy sources that do not pollute the environment, in an attempt to reduce greenhouse gas emissions that contribute to global warming. Win…