Excited to share our latest survey paper: 'Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems'! 🚀 ArXiv: arxiv.org/abs/2307.08423.

See our new perspective in JCIM on successful data sharing initiatives in chemistry and the implications for organic reaction data and the Open Reaction Database: pubs.acs.org/doi/10.1021/ac… (with Steven Kearnes and Rocío Mercado)

Generating Molecular Fragmentation Graphs with Autoregressive Neural Networks led by Samuel Goldman Sam Goldman from the Conor Coley Connor W. Coley lab

We're excited to announce the launch of the 1st #JameelClinic AI & Health Summer Program! This rigorous 1-week program is tailored to rising 10th-12th graders w/ a strong interest in AI + medicine. The deadline for applications is June 5, 2023.
Apply now: jclinic.mit.edu/hssummerprogram

The authors of MolScribe, which uses AI for molecular structure recognition, now present RxnScribe, a model which goes a step further by extracting reaction diagrams & predicting reactions in new diagrams.
Paper: arxiv.org/abs/2305.11845
Code: github.com/thomas0809/Rxn…

Just published: see our new Comment in Nature Computational Science with Wenhao Sun on 'The promise and pitfalls of AI for molecular and materials synthesis' -- read for free at rdcu.be/dcrTA

Couldn´t agree more with this editorial. Without quality data there is no quality AI systems. The challenges to generate quality, unbiased, accesible datasets are manifold. Some solutions are linked in the paper like the ORD. Connor W. Coley Steven Kearnes nature.com/articles/d4158…

We put together a collection of great papers by our past and current board members
➡️bit.ly/EJOCBM

Work by Mathias Senge 伊藤 肇 (Hajime Ito) Oleksandr Grygorenko 🇺🇦 Besset Tatiana Alexey Sukhorukov D. B. Ramachary Rodríguez-Molina group Stefano Protti Emmanuel Magnier Farinola Group Mario Waser Group & more!

Only 2 weeks till our MolSSI UMD Science workshop ' #ML and #Chemistry : Are we there yet?' at UMD campus in the Brendan Iribe Center. 22 awesome speakers and total ~90 participants. molssi.org/machine-learni… Andrew White Tuckerman Group Sapna Sarupria Paesani Lab Grant Rotskoff

MolScribe: Robust Molecular Structure Recognition with Image-to-Graph Generation #compchem #cheminformatics
pubs.acs.org/doi/10.1021/ac…
Yujie Qian Jiang Guo Zhengkai Tu Connor W. Coley Regina Barzilay
Vol63 Issue7 #JCIM #MachineLearning #deeplearning

The Open Reaction Database #JACSPerspective Connor W. Coley MIT ChemE Dept MIT EECS @MIT MIT Science Relay Therapeutics Total Synthesis and Methodology Highlights #Open #Database #Reaction
pubs.acs.org/doi/10.1021/ja…

I will be leading the development of Oddity Labs in Boston as Oddity's new Chief Science Officer. Forward!

businesswire.com/news/home/2023….

Everyone loses when we discard negative data, but what does it truly mean? Authors NSF Center for Computer Assisted Synthesis AstraZeneca MIT ChemE Dept @NDScience describe four categories of reaction outcome we should all know about. Read all about it in J Org Chem/Org Lett doi.org/10.1021/acs.or…; doi.org/10.1021/acs.jo…

Very excited to announce our preprint on 'ICEBERG': a model to predict tandem mass spectra from molecular structure. Learning to simulate fragmentation events and estimate intensities leads to SOTA performance -- see Sam's thread for a full summary! arxiv.org/abs/2304.13136

2023 Rising Stars in ChemE application now open! Early-career women interested in ChemE faculty careers encouraged to apply for this fall workshop. Apps due May 15. ow.ly/rxMR50NQE98 MIT School of Engineering American Institute of Chemical Engineers (AIChE) NOBCChE Official SWE

Congratulations to Dr. David Graff, who successfully defended his PhD this morning less than 24 hours after running the Boston marathon!

We are happy to share our cohort of C-CAS Summer Undergraduate Research fellows! We are excited to learn with them this summer. Special shout out to Sigman Lab Toste Group Gabe Gomes Connor W. Coley Robert Paton and Abby Doyle for hosting these scholars.
#UndergradResearch
#NSFFunded

WE'RE #HIRING ! Come join the Acceleration Consortium team in #Toronto and become part of a world leading hub for #AI for science. We are looking for:
✔️Staff Scientists : bit.ly/ac-staff-sci
✔️Senior Staff Scientists: bit.ly/ac-senior-sci
Apply now!

Abstracts are due April 4th for the Fall ACS meeting! Consider submitting to our 5th symposium on 'Machine Learning and AI for Organic Chemistry' @ callforabstracts.acs.org/acsfall2023/CI… | Any and all talks at the intersection of data science and organic chemistry (incl. #compchem ) are welcome

Abstracts are due April 4th for the Fall ACS meeting! Consider submitting to our 5th symposium on 'Machine Learning and AI for Organic Chemistry' @ callforabstracts.acs.org/acsfall2023/CI… | Any and all talks at the intersection of data science and organic chemistry (incl. #compchem ) are welcome