In our latest featured article, Haas, Hardy, Sowndarya, Adams, Coley, Paton and Sigman demonstrate that descriptors for compounds can be predicted on-the-fly at a high degree of accuracy by using DFT-level libraries as training data for a GNN. Read more: doi.org/10.1039/D4DD00…

SURF application reminder! Applications are open for the C-CAS summer undergraduate research programs until January 31! More info here: ccas.nd.edu/outreach/surf-… #CCAS #chemistry #undergraduateresearch #NSF #chemistswithdisabilities #NSF

📢 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

Tert-butylamine as a labile ligand and base enables cross-coupling reactions with various nucleophile classes. Congrats to Jonas Dueker and Sigman Lab .. Cross-Coupling Reactions with Nickel, Visible Light, and tert-Butylamine as a Bifunctional Additive pubs.acs.org/doi/10.1021/ac…

In our next featuredarticle, Miller, Cammarota and Sigman introduce SMARTpy, an automated Python API for the use of spatial molding for rigid targets (SMART) descriptors. Read their open access paper here: doi.org/10.1039/D4DD00… Find SMARTpy on Github: github.com/SigmanGroup/SM…

Excited to be recruiting a PhD student at Durham Chemistry (Durham University)! 🎉  Fully-funded position in digital supramolecular chemistry, combining machine learning and lab automation. Think robot chemists! 🤖🧪 findaphd.com/phds/project/a… #phd #chemistry #ai #automation #science

Designing Target-specific Data Sets for Regioselectivity Predictions on Complex Substrates by Jules Schleinitz, Alba Carretero-Cerdán, Anjali Gurajapu, Yonatan Harnik, Gina Lee, Amitesh Pandey, Anat Milo at Ben-Gurion University of the Negev, and Sarah E. Reisman at Caltech Chemistry & Chemical Engineering in J. Am. Chem. Soc.

📢 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

Happy to share our latest paper Wenhao Gao Ron Shprints , out now in J. Am. Chem. Soc.! We use contrastive learning to train on substrate scopes from CAS data, showing despite publication bias in chemical reaction reporting, learned embeddings can still reflect reactivity!

Our latest ChemRxiv preprint, "Transferable #MachineLearning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" Collaboration with NSF Center for Computer Assisted Synthesis Los Alamos National Laboratory Gabe Gomes Robert Paton #compchem #NSFfunded chemrxiv.org/engage/chemrxi…

We are organising a free one-day symposium in memory of Chris Adams, here in Bristol Chemistry on 27th June 2025, from 10 am. Details, programme and registration form here: cjasymposium.blogs.bristol.ac.uk Please register by the end of this week if you plan to come for dinner.

After 3.5 years as a postdoc in the Sigman Lab at Utah Chemistry (with NSF Center for Computer Assisted Synthesis), I’ve retuned to the UK where I am excited to start my independent career at University of Bath - joint between the Department of Chemistry and Department of Chemical Engineering!

Excited to see this work published today in J. Am. Chem. Soc. , fun chemistry and a real group effort here by Dr Claire McMullin , Agustín Morales, Mary Mahon and big Mike! (Chemistry@Bath Uni) pubs.acs.org/doi/10.1021/ja…

Latest ChemRxiv preprint! Most of MLIPs do not distinguish between different spin states, making them unsuitable for open-shell reactive chemistry. We present AIMNet2-NSE (Neural Spin-charge Equilibration), a #machinelearning potential that incorporates spin-charge equilibration

👏 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

📰 ✨ The Chemistry foyer in 1 South has had a refresh! New NMR window graphics + a striking Periodic Table (credit: Compound Interest). Thanks to Barrie Marsh (photos) & Claire McMullin (inspiration). #Chemistry #ScienceCommunication #NMR #PeriodicTable #CompoundInterest

A Data Science-Guided Approach for the Development of Nickel-Catalyzed Homo-Diels–Alder Reactions | Journal of the American Chemical Society Utah Chemistry Caltech University of Utah Utah Chemistry 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!