Luis Antunes

Software Developer and Scientist. Interested in Computation, Complex Systems, Machine Learning and Chemistry.

[Matt @mmoderwell]

Dream up a brand-new material in 30 seconds, no PhD required.

What once required years of training and expensive lab equipment now happens with a text prompt. CrystaLLM from @_lantunes and collaborators just transformed Ouro into every citizen scientist's materials lab.

Simply describe a chemical system and CrystaLLM generates the crystal structure as a CIF file. Visualize your creation instantly, then connect it to other user-added services to explore its properties and potential.

Now anyone can propose hypotheses, generate structures, and iterate in real-time. The future of materials discovery is collaborative, open, and a lot more fun. s/o @modal_labs for supporting open science, GPU-accelerated hosting, and startup credits.

[Luis Antunes @_lantunes]

@lateinteraction Here's an example of a small, specialized LM for crystal structure generation: https://t.co/ncrdFnrAaj. The small version of the model has 25M parameters. It's not trained on natural language, but a specialized language for describing crystal structures.

[Luis Antunes @_lantunes]

@taylordsparks @rgraucrespo @keeeto2000 @lonepair @K_Shankland Thank you so much, @taylordsparks!

[Luis Antunes @_lantunes]

@vedviki @rgraucrespo @keeeto2000 @lonepair @K_Shankland Thank you, Vikram!

[Luis Antunes @_lantunes]

@proupin72 @rgraucrespo @keeeto2000 @lonepair @K_Shankland Thank you!

[Luis Antunes @_lantunes]

@rgraucrespo @keeeto2000 @lonepair @K_Shankland Thank you @rgraucrespo and @keeeto2000 for being unwavering partners on this voyage! And a big thanks once again to @lonepair and @K_Shankland for examining the viva!

[Rahul Yadav @raorahul25497]

Big shoutout and heartfelt appreciation to the team behind CrystaLLM. I tried the web application, and the results are awesome. 👏

[Luis Antunes @_lantunes]

@SterlingBaird1 @keeeto2000 @rgraucrespo @crystalmooc Thank you @SterlingBaird1! It will be awesome to see the community build upon and improve the model, now that the code has been released.

[Luis Antunes @_lantunes]

CrystaLLM source code, weights and datasets have been released! We've also updated the preprint with benchmarking results, an SI, & more.

Code: https://t.co/0dTNWYTOJf
Preprint: https://t.co/bfGetHkYL5

In collaboration with @keeeto2000 & @rgraucrespo

[Luis Antunes @_lantunes]

@QAISALI12 @keeeto2000 @rgraucrespo Unfortunately, the model does not currently generate disordered structures. However, this is something we plan to support in the future.

[Luis Antunes @_lantunes]

@chc273 @keeeto2000 @rgraucrespo Thank you!

[Luis Antunes @_lantunes]

Can LLMs be used to generate plausible crystal structures? Read an accessible overview of CrystaLLM, a generative model of crystal structures: https://t.co/IYkiizRCvQ. In collaboration with @keeeto2000 & @rgraucrespo

[Keith Butler @keeeto2000]

Want to know how the latest large language models might help to generate new materials? Luis developed a great new method, Crystallm and has written an equally great and accessible blog on how it works:

[Luis Antunes @_lantunes]

@jrib_ @rgraucrespo @keeeto2000 @mkhorton It's a bit involved to explain by tweet, but basically I execute some JS code when the page loads that maps touch events to mouse events. I'd be happy to share the code.

[Luis Antunes @_lantunes]

@jrib_ @rgraucrespo @keeeto2000 The model is deployed on @modal_labs serverless GPUs, which I highly recommend!

[UniRdg Chemistry @UniRdg_Chem]

Luis Antunes, @_lantunes, a PhD student at the Chemistry Department of @UniofReading has developed a "chatGPT-like" large language model for crystal structures. The AI model generates detailed crystal structures given a chemical composition.

[Luis Antunes @_lantunes]

Can we predict thermoelectric transport properties from composition? Read an accessible overview of our recent work on this topic: https://t.co/Ep8fHY3PVj. Test the model yourself: https://t.co/9JL3HcI3N4. In collaboration with @keeeto2000 & @rgraucrespo

[Machine Learning: Science and Technology @MLSTjournal]

Great new work by @keeeto2000 @rgraucrespo @_lantunes @UniRdg_Chem @QMULSEMS - 'Predicting #thermoelectric transport properties from composition with attention-based #deeplearning' - https://t.co/LzihZsVEoq #machinelearning #materials #AI #energy #openscience #datascience #HPC

[Luis Antunes @_lantunes]

The latest version of CellPyLib supports Block Cellular Automata, which appear often in @stephen_wolfram's recent series on The Second Law. Learn more here: https://t.co/gdV9WvBUz6.