11 papers
Machine Learning Hamiltonians are Accurate Energy-Force Predictors
Seongsu Kim, Chanhui Lee, Yoonho Kim +7
Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enablin…
A Systematic Evaluation of Co-folding Model Representations for Small-Molecule Learning
Hyosoon Jang, Hyunjin Seo, Honghui Kim +4
Small-molecule foundation models are typically pretrained on standalone molecular data, unlike vision and language models that often benefit from cross-modal or relational supervis…
Progressive Multi-Agent Reasoning for Biological Perturbation Prediction
Hyomin Kim, Sang-Yeon Hwang, Jaechang Lim +6
Predicting gene regulation responses to biological perturbations requires reasoning about underlying biological causalities. While large language models (LLMs) show promise for suc…
PARROT: An Open Multilingual Radiology Reports Dataset
Bastien Le Guellec, Kokou Adambounou, Lisa C Adams +85
Rationale and Objectives: To develop and validate PARROT (Polyglottal Annotated Radiology Reports for Open Testing), a large, multicentric, open-access dataset of fictional radiolo…
Explainability-Driven Feature Engineering for Mid-Term Electricity Load Forecasting in ERCOT's SCENT Region
Abhiram Bhupatiraju, Sung Bum Ahn
Accurate load forecasting is essential to the operation of modern electric power systems. Given the sensitivity of electricity demand to weather variability and temporal dynamics,…
Enhancing LLM Agent Safety via Causal Influence Prompting
Dongyoon Hahm, Woogyeol Jin, June Suk Choi +2
As autonomous agents powered by large language models (LLMs) continue to demonstrate potential across various assistive tasks, ensuring their safe and reliable behavior is crucial…