4 research outputs found
FAIR principles for AI models, with a practical application for accelerated high energy diffraction microscopy
A concise and measurable set of FAIR (Findable, Accessible, Interoperable and
Reusable) principles for scientific data is transforming the state-of-practice
for data management and stewardship, supporting and enabling discovery and
innovation. Learning from this initiative, and acknowledging the impact of
artificial intelligence (AI) in the practice of science and engineering, we
introduce a set of practical, concise, and measurable FAIR principles for AI
models. We showcase how to create and share FAIR data and AI models within a
unified computational framework combining the following elements: the Advanced
Photon Source at Argonne National Laboratory, the Materials Data Facility, the
Data and Learning Hub for Science, and funcX, and the Argonne Leadership
Computing Facility (ALCF), in particular the ThetaGPU supercomputer and the
SambaNova DataScale system at the ALCF AI Testbed. We describe how this
domain-agnostic computational framework may be harnessed to enable autonomous
AI-driven discovery.Comment: 10 pages, 3 figures. Comments welcome
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Chemistry and materials science are complex. Recently, there have been great
successes in addressing this complexity using data-driven or computational
techniques. Yet, the necessity of input structured in very specific forms and
the fact that there is an ever-growing number of tools creates usability and
accessibility challenges. Coupled with the reality that much data in these
disciplines is unstructured, the effectiveness of these tools is limited.
Motivated by recent works that indicated that large language models (LLMs)
might help address some of these issues, we organized a hackathon event on the
applications of LLMs in chemistry, materials science, and beyond. This article
chronicles the projects built as part of this hackathon. Participants employed
LLMs for various applications, including predicting properties of molecules and
materials, designing novel interfaces for tools, extracting knowledge from
unstructured data, and developing new educational applications.
The diverse topics and the fact that working prototypes could be generated in
less than two days highlight that LLMs will profoundly impact the future of our
fields. The rich collection of ideas and projects also indicates that the
applications of LLMs are not limited to materials science and chemistry but
offer potential benefits to a wide range of scientific disciplines
Recommended from our members
FAIR principles for AI models with a practical application for accelerated high energy diffraction microscopy
A concise and measurable set of FAIR (Findable, Accessible, Interoperable and Reusable) principles for scientific data is transforming the state-of-practice for data management and stewardship, supporting and enabling discovery and innovation. Learning from this initiative, and acknowledging the impact of artificial intelligence (AI) in the practice of science and engineering, we introduce a set of practical, concise, and measurable FAIR principles for AI models. We showcase how to create and share FAIR data and AI models within a unified computational framework combining the following elements: the Advanced Photon Source at Argonne National Laboratory, the Materials Data Facility, the Data and Learning Hub for Science, and funcX, and the Argonne Leadership Computing Facility (ALCF), in particular the ThetaGPU supercomputer and the SambaNova DataScale® system at the ALCF AI Testbed. We describe how this domain-agnostic computational framework may be harnessed to enable autonomous AI-driven discovery
Recommended from our members
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon â€
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines