5 citations · 13 across the 5 of their papers we have counts for
5 papers
34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali +32
Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientifi…
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…
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…
Toward Interlanguage Parallel Scripting for Distributed-Memory Scientific Computing
Justin M. Wozniak, Timothy G. Armstrong, Ketan C. Maheshwari +3
Scripting languages such as Python and R have been widely adopted as tools for the productive development of scientific software because of the power and expressiveness of the lang…
In-situ Workflow Auto-tuning via Combining Performance Models of Component Applications
Tong Shu, Yanfei Guo, Justin Wozniak +3
In-situ parallel workflows couple multiple component applications, such as simulation and analysis, via streaming data transfer. in order to avoid data exchange via shared file sys…