3 papers
q-bio.QM2025
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches
Xuefeng Liu, Songhao Jiang, Xiaotian Duan +14
Protein-ligand binding is the process by which a small molecule (drug or inhibitor) attaches to a target protein. Binding affinity, which characterizes the strength of biomolecular…
cs.CL2025
Automated MCQA Benchmarking at Scale: Evaluating Reasoning Traces as Retrieval Sources for Domain Adaptation of Small Language Models
Ozan Gokdemir, Neil Getty, Robert Underwood +5
As scientific knowledge grows at an unprecedented pace, evaluation benchmarks must evolve to reflect new discoveries and ensure language models are tested on current, diverse liter…
cs.DC2025
Connecting Large Language Model Agent to High Performance Computing Resource
Heng Ma, Alexander Brace, Carlo Siebenschuh +3
The Large Language Model agent workflow enables the LLM to invoke tool functions to increase the performance on specific scientific domain questions. To tackle large scale of scien…