Very happy to put forward our thoughts on how AI/LLMs can enhance chemistry/materials data management & analysis, and what's needed to enable it, to this expansive perspective by Austin Mroz, @jelfschem.bsky.social and many other excellent contributors! doi.org/10.1039/D5CS... #chemsky #matsky

Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry

From accelerating simulations and exploring chemical space, to experimental planning and integrating automation within experimental labs, artificial intelligence (AI) is changing the landscape of chem...

doi.org

In sunny Boston for #f24mrs! Just putting the "finishing" touches on my talk from the public library ready for Tuesday at 13:30. Come listen to me talk about OPTIMADE, datalab and their relevance to broadening access to AI in materials research! Proof that at least one slide exists is attached...

Great to see this out with a fantastic set of examples! Our work on an agentic interface for datalab continues at github.com/datalab-org/..., with our "llms.txt" embedded as a Jupyter magic (inspired by langsim and other projects from the paper!)

GitHub - datalab-org/yellowhammer

Contribute to datalab-org/yellowhammer development by creating an account on GitHub.

github.com

Ben Blaiszik@benblaiszik.bsky.social · 2y ago

For those of you looking for a big helping of LLMs for Thanksgiving, here you go! 🤖🦃 📝 arxiv.org/abs/2411.15221 We release 34 examples demonstrating applications of LLMs in materials science and chemistry across: 🔶molecular and material property prediction; 🔷molecular and material design; ...

#chemsky #matsky #datsky? whatever, just holler if you are interested in chatting about any of this, otherwise this profile will go to the graveyard with twitter/masto

Matthew Evans@ml-evs.science · 2y ago

Hi #chemsky/#matsky, I'm a researcher at UCLouvain & Matgenix in Belgium working mostly on open science software for materials discovery and expt. data management. Most of my time is spent developing datalab, though I still work on OPTIMADE and high-throughput DFT+ML.

Hi #chemsky/#matsky, I'm a researcher at UCLouvain & Matgenix in Belgium working mostly on open science software for materials discovery and expt. data management. Most of my time is spent developing datalab, though I still work on OPTIMADE and high-throughput DFT+ML.

GitHub - datalab-org/datalab: datalab is a place to store experimental data and the connections between them.

datalab is a place to store experimental data and the connections between them. - datalab-org/datalab

github.com