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q-bio.QM2025
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…
cs.LG2025
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…
cs.LG2025
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…