NSF Center for Computer Assisted Synthesis (C-CAS)

24 June 2025

Check out the C-CAS Starter Pack to get updates from our members: go.bsky.app/GC3mErR

Professor Rob Paton (Colorado State University) is speaking TOMORROW (Oct 14) at 12PM ET as part of the American Chemical Society - Division of Organic Chemistry symposium. Be sure to check it out! @bobbypaton.bsky.social www.organicdivision.org/doc-virtual-...

1 Sept

Register now for the C-CAS Semiannual Meeting Series! Link here: airtable.com/appfLdM8jNP1... #chemistry #datachemistry #nsf #chemsky

26 Aug

Missed her last talk? Catch Bhupalee Kalita again today at 2:25! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

26 Aug

Interested in data chemistry? Check out this talk from Anjali Gurajapu! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

26 Aug

Start your day off right with a presentation from Carl Saint-Louis! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

C-CAS is representing at the poster session! Check out these posters at 6:00 tonight! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

Check out this talk from Madhusha Manna Peruma in the Karunananda group today at 5:20! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

Attending #ACSChicago? Don't miss this talk from Ambre Carpentier! #chemistry #ACSFall2026 #ACS #datachemistry

Don't miss this talk from Dalia Biswas today at 3PM!! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

Lilianna Kocai and Skylor Seetaram from the Saint-Louis lab are presenting today at #ACSChicago. Be sure to check them out! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

Interested in data chemistry? Be sure to check out this talk from @bobbypaton.bsky.social! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry

Attending ACS today? Don't miss this talk from our Center Director, Olaf Wiest! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

Check out this talk from Dean Toste today at 8AM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

Attending the poster session tonight at #ACSChicago? Check out these posters from C-CAS members! #chemistry #ACSFall2026 #ACS #datachemistry

Make room in your schedule for this talk by Connor Coley today at 5:05 PM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

Missed him this morning? Check out this talk by @olexandr.bsky.social happening at 4:50 PM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

Don't miss your chance to see Dean Toste speak today at ACS! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

Don't miss this talk from Bhupalee Kalita today at 3:25 PM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

Don't miss this poster by Tajalla Bigzad from the group of @drrubidium.bsky.social today at ACS! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

Attending #ACSChicago? Don't miss this talk by @olexandr.bsky.social! #chemistry #ACSFall2026 #ACS #datachemistry

Interested in science communication? Check out this talk by @drdre4000.bsky.social at 8:45AM today! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry

14 Aug

Want to learn more about current research in #datachemistry? Join us Mondays at 12PM on zoom for presentations featuring projects from C-CAS members and industry partners! Link to register: airtable.com/appfLdM8jNP1...

14 Aug

Congratulations to Dr. Congratulations to Dr. Wei Wang on receiving the Innovation award from the Association for Computer Machinery!! This award recognizes individuals with outstanding contributions to knowledge discovery and data mining. www.cs.ucla.edu/cs-professor... #datachemistry #ccas

NSF Center for Computer Assisted Synthesis (C-CAS) reposted

Organic Syntheses

@orgsynth.bsky.social

24 June

Congratulations to Ryan Cammarota (California State University Fullerton- www.cammarotagroup.com), a recipient of an OrgSyn summer research grant for 2026!

pubs.acs.orgOrganic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging ParadigmsArtificial intelligence and organic chemistry are redefining each other in a fundamentally bidirectional relationship. This Review highlights how the intrinsic challenges of organic chemistry have act...

23 June

🚨 New Paper Alert 🚨 A joint effort including three C-CAS PIs and eight C-CAS trainees, this review focuses on how organic chemistry is being used to drive AI development! pubs.acs.org/doi/10.1021/... #chemistry #chemsky #datachemistry #computerscience

10 June

☀️ Please join us in welcoming the C-CAS 2026 Summer Undergraduate Research Fellows ☀️ These 36 talented students are currently engaging in research projects over across C-CAS institutions and will present the results of their work to the Center at the end of the summer.

pubs.rsc.orgQuantifying the Failure Modes of Current One-step Retrosynthesis ModelsComputer-aided synthesis planning (CASP) automates retrosynthetic analysis, generally by recursively applying one-step retrosynthesis models within multistep search algorithms to simplify a target mol...

10 June

🚨 New Paper Alert 🚨 Check out this new paper from the Coley group. Congratulations to co-first authors Suong Tran and Jihye Roh! pubs.rsc.org/en/Content/A... #chemistry #chemsky #datachem #computerscience #nsf

kennesaw.eduCarl Saint-Louis named 2026 Outstanding Undergraduate Research MentorEach year Kennesaw State University’s Office of Undergraduate Research awards one faculty member the Outstanding Undergraduate Research Mentor Award. To be chosen, a mentor must have shown not only pa...

30 Apr

Congratulations Dr. Saint-Louis 🎉🎉 #chemsky #chemistry #mentorship www.kennesaw.edu/news/stories...

curtin.edu.auFulbright scholar taps plant-based science for next-generation forensic tools | News at CurtinA leading American forensic chemist will collaborate with Curtin University researchers to develop low-cost, rapid detection tools for dangerous and illicit ...

30 Apr

Congratulations Dr. Burks 🎉🎉🎉 #chemistry #chemsky www.curtin.edu.au/news/media-r...

natsci.source.colostate.eduProfessor Robert Paton Awarded Prestigious Professor Laureate Award - College of Natural SciencesProfessor Robert Paton, Department of Chemistry, has been named a 2026 College of Natural Sciences Professor Laureate.

30 Apr

Congratulations Dr. Paton 🎉 #chemistry #chemsky #compchem natsci.source.colostate.edu/professor-ro...

pubs.acs.orgBest Practices and Considerations for Applying Multiple Linear Regression in Organic Chemistry ResearchThis Synopsis provides guidance for designing and executing Multiple Linear Regression (MLR) campaigns in organic chemistry. It outlines key steps of a robust workflow for accelerating reaction outcom...

23 Apr

🚨 New Paper Alert 🚨 Congratulations to Austin LeSuer, Pauline Bianchi, Simone Gallarati, Sarah Lefave, and Matt Sigman on their recent publication 🎉 #chemsky #chemistry #datachemistry #ccas #computerscience #nsf #nsfcci pubs.acs.org/doi/10.1021/...

26 Mar

Don't miss this talk by Qintao Jia (Toledo lab) today at 10:15AM! Talk title: Exploring the formation of high-valent Ni(III) intermediate via direct O2 activation by a biomimetic model of nickel acireductone dioxygenase (ARD) Location: Georgia World Congress Center B212

Check out Quentin Rappa's (Navarro lab) poster at the Cross Coupling Reactions poster session today! Poster title: Progress towards the enantioselective decarboxylative allylation and cyclopropanation of phthalides B3/B4 - EXHIBIT HALL 6 - 8 PM #chemistry #chemsky #datachem #ACS #ACSspring2026

Want to learn more about natural products? Check out this talk by Dr. Sarah Reisman today at 4:05 PM! Talk title: Necessity is the mother of Invention: Natural products and the chemistry they inspire Location: Georgia World Congress Center B217 #chemistry #datachem #ACS #ACSspring2026 #chemsky

Dr. Olexandr Isayev @olexandr.bsky.social is presenting today at #ACS! Check out the details below: Talk title: Accelerating design of organic materials with autonomous AI agents Location: Marriott Marquis International 8 Time: 4PM #chemistry #datachem #ACSspring2026 #chemsky

Don’t miss this presentation from Dr. Carl Saint Louis at #ACS today! Title: Pro-fluorescent ethynylthiophene-based O-nitrobenzyl photolabile protecting group for hydroxamic acid synthesis Location: Georgia World Congress Center B218 Time: 3:40PM #chemistry #chemsky #datachem #ACSspring2026

NSF Center for Computer Assisted Synthesis (C-CAS) reposted

Scott Bagley

@bagphos.bsky.social

Going on right now #ACSSpring2026 in Latin American Chemists: Roads to Success (rm B218) we have Osvaldo Gutierrez UCLA along with Carlos Martinez PFE Raul Navarro (Occidental) Melissa Ramirez (Minnesota) Pablo Palafox (C. of St Scholastica) and Gregorio Estrada (Merck) #ChemSky

Start your Wednesday off at #ACS with a talk by Dr. Raul Navarro! Talk title: Regiodivergent Pd-catalyzed decarboxylative coupling reactions Location: Georgia World Congress Center B218 Time: 9:15 AM #chemistry #datachem #ACSspring2026

Attending the photochemistry and electrochemistry poster session at #ACS? Check out these posters from the Saint-Louis lab! #chemistry #chemsky #datachem #ACSspring2026

Don't miss this talk from Dr. Matt Sigman at #ACSspring2026 today at 4:05PM! Title: Applying data science to organocatalytic reactions Location: Georgia World Congress Center B216 #chemistry #datachem #ACS #chemsky

Missed his talk on Monday? Check out this presentation from Dr. Andre Isaacs @drdre4000.bsky.social today at 2:50 PM! Title: Art in science: A roadmap to confidence through creativity & communication Location: Georgia World Congress Center C210 #chemistry #chemsky #datachem #ACS #ACSspring2026

Attending the "Total Synthesis of Complex Molecules" poster session? Cehck out this poster by Navarro lab student Diego Cavalie! Poster title: Oxidative dearomatization approach to access swerilactone a B3/B4 - EXHIBIT HALL, 12 - 2 PM #chemistry #datachem #ACS #ACSspring2026 #chemsky

Interested in AI/ML in chemistry? Check out Simone Gallarati's talk today at 10:20AM at #ACSspring2026 Low-cost mechanism-informed features enable transferable enantioselectivity predictions and reaction optimization from sparse data Georgia World Congress Center B217 #chemistry #datachem #ACS

Come see C-CAS trainee Nicholas Casetti's presentation today at ACS! Title: Reaction feasibility assessment of sigmatropic rearrangements with neural network potentials Georgia World Congress Center C203, 9:05 AM #chemsky #chemistry #datachem #ACS #ACSspring2026

Interested in data chemistry? Come hear @olexandr.bsky.social talk about AIMNet2 today at 8:40AM! Talk title: AIMNet2: Foundation neural network potential for molecules and CADD-related tasks Location: Georgia World Congress Center C209 #chemistry #datachem #ACS #ACSspring2026 #chemsky

Missed him yesterday? Check out this talk by Dr. Richmond Sarpong today at 8:10AM. Talk title: WWSD?: What would Stoltz do? Total syntheses inspired by Brian Stoltz Location: Georgia World Congress Center B216 #chemistry #chemsky #datachem #ACS #ACSspring2026

Attending #ACSspring2026? Check out this talk by Suong Tran, PhD student in the Coley group at MIT. Time: 3:25 PM Location: Georgia World Congress Center C203 #chemistry #chemsky #datachem #ACS

Dr. Olexandr Isayev @olexandr.bsky.social takes the stage at 2:45 PM today! Don't miss his talk on AI-driven autonomous systems for molecular discover! Location: Georgia World Congress Center B215 #chemistry #chemsky #datachem #ACS #ACSspring2026

Attending the organic chemistry poster session today at #ACSspring2026? Check out these three posters from students in the lab of Dr. Andre Isaacs @drdre4000.bsky.social! #chemistry #chemsky #datachem #ACS