David Dalmau

Check out this great work by @DalmauDavid! 📊📈

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…

👉🏻 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 @ChemicalScience 📝 Read: pubs.rsc.org/en/content/art… | 🔧Install: robert.readthedocs.io/en/latest/

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

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

Reactivity & Selectivity in a Pd-Catalyzed Heteroleptic Ligand System for Electrophilic Arene Fluorination Journal of the American Chemical Society @TotalSyntheses @bobbypaton @csu_chemistry @ColoradoStateU @ColoStateNews @nsf_ccas @UUtah @UtahChemistry pubs.acs.org/doi/10.1021/ja…

📢 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

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: February 28 👉🏻 camlcworkshop.github.io

Check out the final version of ROBERT, a great tool to automate some ML tasks! Congrats to the @TheAlegreGroup and especially @DalmauDavid, who’s currently visiting us in Salt Lake City.

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/

As summer comes to an end, we would like to thank @DalmauDavid @TheAlegreGroup, @Rafa_Uceda @MOR_Fun_Group & Joe Hayes @HertfordCollege, 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!

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

Today, the first microcredential from CSIC kicks off in Jaca! The CAMLC24 course is aimed at computational chemists interested in learning about artificial intelligence and chemoinformatics. A great success with 30 students from 10 different countries participating.

A busy and inspiring week of #chemical #compound space exploration is over! Big thanks to co-organisers, student helpers, speakers, poster presenters, participants, sponsors... and see you in 2 years!

📢 Are you a computational chemist #compchem using Gaussian, ORCA... that analyze output files manually? (i.e., normal terminations, imag freqs, errors...) These two AQME videos, 10 min total, could save you many hours and effort: youtube.com/watch?v=1Om_26… youtube.com/watch?v=rg8mAM…

The 2024 cycle for the CSA Trust Grant is now open! Visit csa-trust.org for more info.

📢 Applications open to join the CAMLC24 workshop, a great opportunity for computational chemists who want to learn about cheminformatics, automation, and machine learning. 🗓️ June 16-19 in Jaca, Spain. With very affordable fees thanks to @CompQuim . 👉🏻 camlc24.github.io

It's time for @Guisado_Barrios at @chair_itn. Amazing talk! @ISQCH

Very interesting talk by E. Urriolabeitia @ISQCH, @AragonCsic at @chair_itn