We are working hard to make ORCA (FACCTs & MPI Kofo) even better and more accessible. It's great that it is recognized by the community as “one of the most complete toolkits” (The Alegre Group) in Quantum Chemistry. #ORCAqc #ORCA6 #TrendsInChemistry doi.org/10.1016/j.trec…

As summer comes to an end, we would like to thank David Dalmau The Alegre Group, Rafa Uceda ⌬ MOR_Fun research group & Joe Hayes Hertford College, Oxford, whom we had the pleasure of hosting this year. Many thanks for your contributions! We hope you had a good time; good luck with your studies!

ROBERT is officially out! wires.onlinelibrary.wiley.com/doi/full/10.10… Ideal tool for chemists (both computational and experimental) who want to implement and automate machine learning protocols in their research. 📚 2 min installation, user interface and tutorials on robert.readthedocs.io/en/latest/

Check out the final version of ROBERT, a great tool to automate some ML tasks! Congrats to the The Alegre Group and especially David Dalmau, who’s currently visiting us in Salt Lake City.

📢 Applications open to join the second edition of the CAMLC workshop, a great opportunity for chemists who want to learn about cheminformatics, automation, and machine learning. September 16-19 in Zaragoza, Spain. 🗓️ Application deadline: February 28 👉🏻 camlcworkshop.github.io

Abierto el plazo de aplicación para asistir a la segunda edición del curso Cheminformatics, Automation and Machine Learning in Chemistry: from fundamental concepts to emerging techniques (CAMLC), que tendrá lugar en Zaragoza del 16 al 19 de septiembre. camlcworkshop.github.io.

📢 Applications open to join the second edition of the CAMLC workshop, a great opportunity for chemists who want to learn about cheminformatics, automation, and machine learning. September 16-19 in Zaragoza, Spain. 🗓️ Application deadline: March 25 👉🏻 camlcworkshop.github.io

Reactivity & Selectivity in a Pd-Catalyzed Heteroleptic Ligand System for Electrophilic Arene Fluorination Journal of the American Chemical Society Total Synthesis and Methodology Highlights Robert Paton CSU Department of Chemistry Colorado State University Colorado State News @nsf_ccas University of Utah Utah Chemistry pubs.acs.org/doi/10.1021/ja…

Machine learning workflows beyond linear models in low-data regimes pubs.rsc.org/en/Content/Art…

Machine learning workflows beyond linear models in low-data regimes #machinelearning #compchem pubs.rsc.org/en/Content/Art…

👉🏻 Are linear models the only/best choice for small databases in machine learning? Check out our work to implement nonlinear models in low-data regimes using ROBERT v2! Sigman Lab Chemical Science 📝 Read: pubs.rsc.org/en/content/art… | 🔧Install: robert.readthedocs.io/en/latest/

Machine learning workflows beyond linear models in low-data regimes Handling small amounts of data has long been a pressing issue in computational chemistry and related fields, as underfitting and overfitting become especially prevalent when the available dataset contains just a

Check out this great work by David Dalmau! 📊📈

🥇El GEQC RSEQ otorga el Premio a Desarrollos Metodológicos Relevantes en el Área de Química Computacional 2025 al Dr. David Dalmau Ginesta David Dalmau The Alegre Group Universidad Zaragoza geqc.rseq.org/premios” Enhorabuena David!

👏 David Dalmau, investigador postdoc del CSIC en ISQCH (CSIC-UNIZAR), recibe el Premio de Química Computacional de RSEQ 🤖 Reconocido por ROBERT, una herramienta machine learning que reduce el tiempo de diseño y optimización de reacciones químicas +info 👉 bit.ly/3J8bJMc

👨🔬@Dalmaudavid, investigador posdoc. del @csic en el @isqch en Zaragoza explica cómo la #IA en computación puede reducir el tiempo de prueba de investigaciones en laboratorio a unas pocas horas. 💡Un paso más allá del ‘ensayo y error’ que ahorra en materiales y energía

Nuestro investigador David Dalmau galardonado con el “Premio a Desarrollos Metodológicos Relevantes en el Área de la Química Computacional” en la V convocatoria de los premios de RSEQ. goo.su/tYBU1AT ¡Enhorabuena David! 👏👏👏 CSIC Ciencias_Unizar Postgrado CSIC

Development of a Heteroleptic Palladium Catalyst for the Fluorination of Arylboronic Acids using Data Science Tools | Journal of the American Chemical Society Utah Chemistry University of Utah pubs.acs.org/doi/10.1021/ja…

📚Last week, the CAMLC25 workshop on cheminformatics and chemical machine learning gathered 37 students and 15 professors in Zaragoza, Spain. It was a great pleasure to meet everyone and see the outstanding quality of the poster sessions - a bright future for the field is coming!

📢 easyROB, a portable version of ROBERT that anyone can install and use via an interface. It enables chemists to build machine learning models without coding skills! 🥼 Supports ChemDraw files & SMILES in CSV + creates QM descriptors ✅ Automated 👉 linkedin.com/posts/juan-v-a…