David Dalmau
@DalmauDavid
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Postdoctoral researcher at @Sigman_Lab & @TheAlegreGroup. PhD research stays: @duarte_group & @ezc_group
Zaragoza, Spain
Joined February 2013
📢 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
📢 We’re excited to announce the release of easyROB, a portable version of ROBERT with a user-friendly interface that anyone can download, install, and use. easyROB is designed to enable both...
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📚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!
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Development of a Heteroleptic Palladium Catalyst for the Fluorination of Arylboronic Acids using Data Science Tools | Journal of the American Chemical Society @UtahChemistry @UUtah
pubs.acs.org
We report the development of a rare example of metal-catalyzed arylboronic acid fluorination that utilizes heteroleptic palladium complexes─catalysts that utilize two distinct ligands to achieve...
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Nuestro investigador @DalmauDavid galardonado con el “Premio a Desarrollos Metodológicos Relevantes en el Área de la Química Computacional” en la V convocatoria de los premios de @RSEQUIMICA. https://t.co/Obajd4hD2F ¡Enhorabuena David! 👏👏👏 @CSIC @Ciencias_Unizar @DPE_CSIC
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👨🔬@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
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👏 David Dalmau, investigador postdoc del @CSIC en @ISQCH, recibe el Premio de Química Computacional de @RSEQUIMICA 🤖 Reconocido por ROBERT, una herramienta machine learning que reduce el tiempo de diseño y optimización de reacciones químicas +info 👉 https://t.co/fzqnWWIye5
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🥇El GEQC @RSEQUIMICA otorga el Premio a Desarrollos Metodológicos Relevantes en el Área de Química Computacional 2025 al Dr. David Dalmau Ginesta @DalmauDavid @TheAlegreGroup @unizar
https://t.co/ORMv80UjdC” Enhorabuena David!
geqc.rseq.org
El GEQC concede anualmente Premios a artículos científicos y desarrollos metodológicos relevantes en el área de Química y Computación.Últimas convocatorias Premio a artículos científicos destacados...
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Check out this great work by @DalmauDavid! 📊📈
👉🏻 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: https://t.co/SfkIJguHbL | 🔧Install:
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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
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👉🏻 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: https://t.co/SfkIJguHbL | 🔧Install:
pubs.rsc.org
Data-driven methodologies are transforming chemical research by providing chemists with digital tools that accelerate discovery and promote sustainability. In this context, non-linear machine...
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Machine learning workflows beyond linear models in low-data regimes #machinelearning #compchem
pubs.rsc.org
Data-driven methodologies are transforming chemical research by providing chemists with digital tools that accelerate discovery and promote sustainability. In this context, non-linear machine...
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Machine learning workflows beyond linear models in low-data regimes
pubs.rsc.org
Data-driven methodologies are transforming chemical research by providing chemists with digital tools that accelerate discovery and promote sustainability. In this context, non-linear machine...
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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
Methods to access fluorinated molecules are of significant interest to the medicinal and agrochemical industries. We report a series of high-valent PdIV complexes stabilized by two distinct ligand...
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📢 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 👉🏻 https://t.co/ULpTHDybMZ
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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. https://t.co/gQFUuIiI7w.
camlcworkshop.github.io
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📢 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 👉🏻 https://t.co/vpFo9lPAoU
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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! https://t.co/DreQDg0DQu 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
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ROBERT is officially out! https://t.co/DreQDg0DQu 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
wires.onlinelibrary.wiley.com
ROBERT is a valuable tool to bridge the gap between ML and the broader chemistry community. The program can be easily installed and integrated into research routines within minutes, generating...
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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!
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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
https://t.co/4LRNckTJcM
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