5 papers
Scalable Agentic Reasoning for Designing Biologics Targeting Intrinsically Disordered Proteins
Matthew Sinclair, Moeen Meigooni, Archit Vasan +14
Intrinsically disordered proteins (IDPs) represent crucial therapeutic targets due to their significant role in disease -- approximately 80\% of cancer-related proteins contain lon…
Aurora: Architecting Argonne's First Exascale Supercomputer for Accelerated Scientific Discovery
William E. Allcock, Benjamin S. Allen, James Anchell +106
Aurora is Argonne National Laboratory's pioneering Exascale supercomputer, designed to accelerate scientific discovery with cutting-edge architectural innovations. Key new technolo…
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…
AI Assistants to Enhance and Exploit the PETSc Knowledge Base
Barry Smith, Junchao Zhang, Hong Zhang +7
Generative AI, especially through large language models (LLMs), is transforming how technical knowledge can be accessed, reused, and extended. PETSc, a widely used numerical librar…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…