🚨 Attention aspiring researchers! 🚨 Today is the LAST day to apply for our Summer Undergraduate Research Programs 🔬 Don't miss out on this opportunity to dive into cutting-edge projects and gain hands-on experience. 🌐ccas.nd.edu/outreach #Applynow #ResearchOpportunity

Excited to be at NOLA for #ACSSpring2024! I’ll be presenting my work with AbbVie at the MEDI Poster Session, Wednesday 3/20 from 7-9 PM in Hall C! See attached pic for the abstract :) Feel free to reach out if you want to talk ML for chemistry or catch up!

Thanks to Organic Process Research & Development for featuring our recent Outlook article, "Dataset Design for Building Models of Chemical Reactivity", in this month's Highlights feature: pubs.acs.org/doi/10.1021/ac… Here's the link to our original Outlook for those who missed it! pubs.acs.org/doi/10.1021/ac…

Was glad to be able to contribute to this work - we present a contrastive learning-based pretraining strategy for downstream reactivity prediction tasks, leveraging substrate scope data from CAS! Check out the arXiv link below in Wenhao Gao's post to read the paper:

Incorporating Synthetic Accessibility in Drug Design: Predicting Yields of Suzuki Cross-Couplings by Leveraging AbbVie’s 15-Year Parallel Library Data Set JACS Connor W. Coley MIT ChemE Dept MIT EECS Massachusetts Institute of Technology (MIT) MIT Technology Review Drug Discovery and Synthesis Highlights #DrugDesign #SyntheticAccesibility pubs.acs.org/doi/10.1021/ja…

A 2-year postdoc position in computational chemistry & ML is available in our group at Université PSL (more info about the project below). Applications can be submitted through the CNRS job portal: emploi.cnrs.fr/Offres/CDD/UMR…. Deadline: Sept 24th. Retweets are appreciated! #chempostdoc

We are excited to announce the Symposium on Generative Modeling for Chemistry, Biology, and Material Discovery at the ACS Spring 2025 meeting. This symposium will explore the latest advancements and applications of generative models in molecular science research. (1/2)

I *never* want to download a text file containing a single bibtex entry. Just let me copy it.

Open to all- I will be giving a presentation on my work with AbbVie today at 12 PM EST! See below for details and the link to register so you can get the zoom info. There’s a great lineup of speakers, so do consider joining!

Many drugs, like vaccines & antibodies, rely on carbohydrates to function. Carbohydrates are made through glycosylations producing 2 different anomers. Researchers from the lab of #JClinic PI Connor W. Coley & Department of Chemistry, University of Copenhagen propose using ML to predict which anomer will be made.

ML can now predict the outcomes of chemical reactions, but often perform poorly in real-life scenarios. A team of researchers including #JameelClinic PI Connor W. Coley propose a stricter approach to evaluation to ensure model performance isn't overstated. arxiv.org/pdf/2501.06669

Excited to share our latest work using contrastive learning to study publication bias: pubs.acs.org/doi/10.1021/ja… Instead of supervised learning, we design a novel strategy leveraging chemical data structure, enabling a deeper investigation of patterns in published substrate tables.

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!

🦜SPARROW is an algorithmic framework developed by Jenna Fromer & #JameelClinic PI Connor W. Coley published last year in Nature Computational Science. Now the two co-authors along w/ Alexandra Volkova have released new improvements for improving molecular design efficiency arxiv.org/pdf/2503.13627