Javier Heras Domingo

🚀Excited to share VibraCLIP, a tri-modal model linking Graphs+IR+Raman spectra for molecular elucidation. Special thanks to P. Rocabert-Oriols, C. Lo Conte, @TheorHetCatICIQ & @ICIQchem Summer Fellow Program! Paper: bit.ly/47Z8hwe Code: bit.ly/44cKXd9

#ICIQPhD 🎓Congratulazioni, Dr. Morandi from Prof. Núria López’s group! 📚 Today Santiago has defended his thesis on digital solutions for modeling heterogeneous catalysis, combining automation and ML to shape the future of computational chemistry. 🔗iciq.org/new/congratula…

Today I'm starting a new chapter as Lecturer at the University of Barcelona! I'm deeply grateful to @ICIQchem and especially to the @TheorHetCatICIQ group for their support and mentorship. To all those who've shared, challenged, and shaped this journey, Thank you!!!

🚀 Today, I step into my role as an Adjunct Professor at @UABBarcelona to teach Physical Chemistry, all while staying dedicated to my postdoc research at @ICIQchem. Excited for this dual journey—wish me luck! 🍀📚 #Chemistry #Teaching #Barcelona #UAB #ICIQ

#ICIQPublications 🐍@dgarayru and @jherasdo from @TheorHetCatICIQ published a beginner’s guide to digital research tools using #Python 🧑‍🎓Pythonic Chemistry aims to blend computational techniques with chemistry education, equipping students for future scientific advancements

And the #pythonic chemistry course of @dgarayru and @jherasdo is now out #SHARP @iciqchem @icerca @_BIST If you need to start from scratch a course on #python for #chemistry that's your paper! Proud of them!!!! pubs.acs.org/doi/10.1021/ac…

To enable hydrogen production at lower cost and larger scale, we need better catalysts. @johnkitchin, Rohan Yuri Sanspeur, and Javier Heras-Domingo developed an ML framework to narrow the compositional space they needed to search. cheme.engineering.cmu.edu/news/2024/08/2…

Today in our lab "els guapos son els raros" "the beautiful are the weird ones" on the performance of Neural Networks Dedicated to Pau our #summerfellow youtube.com/watch?v=mtTO1F…

Today I had the pleasure to present my research about Smart Characterization at #ICC2024 in Lyon! This project wouldn’t be possible without the support of @NCCR_Catalysis @TheorHetCatICIQ @ICIQchem

Hello from our team as arriving to @ICCLyon2024 Don't miss their talks/posters Oliver on CARE Santiago on GAME-Net Albert on AMUSE Pol on MILPs Lulu on metal oxides

Just presented my research at the Artificial Intelligence for Advanced Materials (AI4AM) conference in Barcelona! Great to be part of the very first edition!⚡️ #AI4AM

Earlier this year, @ARuizFerrando & @jherasdo from @TheorHetCatICIQ 🇪🇸 did a lab exchange in 🇨🇭, supported through our Catalyzer Program! 👩🏻‍💻↔️🧑🏻‍🔬 More about their collaborative work on data curation of experimental EXAFS spectra & their experiences 👇🏻 nccr-catalysis.ch/news/from-spai…

Super happy to have shared my research today at the Recent Advances in Computer-aided X-ray Spectroscopy conference at Aalto University in Helsinki! Big thanks to @NCCR_Catalysis and @TheorHetCatICIQ for their support! 🧠🔬 #RACXS2024

Pourbaix Machine Learning Framework Identifies Acidic Water Oxidation Catalysts Exhibiting Suppressed Ruthenium Dissolution @J_A_C_S #Chemistry #Chemed #Science #TechnologyNews #news #technology #AcademicTwitter #ResearchPapers pubs.acs.org/doi/10.1021/ja…

Honored to have presented my research through an oral presentation and poster “Unlocking the Potential of EXAFS: Machine Learning Approaches for Spectroscopic Data” at #MLM4MS in stunning Ljubljana! Excited to be part of such an inspiring community. #AI #AI4chemistry

Javi, Andrea and Pol in Ljubljana with #daemoncost #ml4ms. Thanks @_RossiKevin for organizing!

Week on the move! Andrea and Javier being hosted by @NCCR_Catalysis Hind and Lulu @nanoGe_Conf #MatSus

@Andrew_S_Rosen @atwi_rasha Congrats for the awesome work! 🎉🎉

Thanks to @jherasdo and @atwi_rasha for the reviews and feedback!

Now out in @JOSS_TheOJ, "Jobflow: Computational Workflows Made Simple." Congrats to @alexganose for another beautiful software effort. There are many workflow tools out there, each with pros/cons. This one has a unique pro though — it will be powering the Materials Project. 🔮

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set pubs.acs.org/doi/10.1021/ac… @jherasdo @johnkitchin @gabepgomes @gpggrp @zackulissi #JCIM Vol63 Issue24 #MachineLearning #DeepLearning

One of 2023's highlights! Congratulations to a great team, the publication version is online: doi.org/10.1002/adma.2… @catalysis_eth @TheorHetCatICIQ @BSC_CNS @QMADClab @sharonjmitchell @_RossiKevin