Sign in

NSF Center for Computer Assisted Synthesis (C-CAS)

@nsf-ccas.bsky.social
332 followers 843 following 196 posts

Using quantitative, data-driven approaches to make synthetic chemistry more predictable. Phase II CCI #NSFFunded 🌐 ccas.nd.edu 📷 www.instagram.com/nsf_ccas

PostsRepliesMedia
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 01/09/2026
Register now for the C-CAS Semiannual Meeting Series! Link here: airtable.com/appfLdM8jNP1... #chemistry #datachemistry #nsf #chemsky
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 26/08/2026
Missed her last talk? Catch Bhupalee Kalita again today at 2:25! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 26/08/2026
Interested in data chemistry? Check out this talk from Anjali Gurajapu! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry
020
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 26/08/2026
Start your day off right with a presentation from Carl Saint-Louis! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
C-CAS is representing at the poster session! Check out these posters at 6:00 tonight! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
Check out this talk from Madhusha Manna Peruma in the Karunananda group today at 5:20! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
Attending #ACSChicago? Don't miss this talk from Ambre Carpentier! #chemistry #ACSFall2026 #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
Don't miss this talk from Dalia Biswas today at 3PM!! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
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
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
Interested in data chemistry? Be sure to check out this talk from @bobbypaton.bsky.social! #chemistry #ACSFall2026 #ACSChicago #ACS #datachemistry
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
Attending ACS today? Don't miss this talk from our Center Director, Olaf Wiest! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
Check out this talk from Dean Toste today at 8AM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/08/2026
Attending the poster session tonight at #ACSChicago? Check out these posters from C-CAS members! #chemistry #ACSFall2026 #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Make room in your schedule for this talk by Connor Coley today at 5:05 PM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
020
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Missed him this morning? Check out this talk by @olexandr.bsky.social happening at 4:50 PM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
041
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Don't miss your chance to see Dean Toste speak today at ACS! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Don't miss this talk from Bhupalee Kalita today at 3:25 PM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Don't miss this poster by Tajalla Bigzad from the group of @drrubidium.bsky.social today at ACS! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Attending #ACSChicago? Don't miss this talk by @olexandr.bsky.social! #chemistry #ACSFall2026 #ACS #datachemistry
073
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Interested in science communication? Check out this talk by @drdre4000.bsky.social at 8:45AM today! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
041
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 14/08/2026
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...
Text reads: NSF Center for Computer Assisted Synthesis Semi-Annual Meeting

Join us Mondays at 12PM ET for presentations by C-CAS and DCN researchers as well as from our industrial partners. 

Starting September 14, 2026
Virtually on Zoom
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 14/08/2026
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
Headshot of Dr. Wang
000
Reposted by NSF Center for Computer Assisted Synthesis (C-CAS)
Organic Syntheses @orgsynth.bsky.social · 24/06/2026
Congratulations to Ryan Cammarota (California State University Fullerton- www.cammarotagroup.com), a recipient of an OrgSyn summer research grant for 2026!
001
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/06/2026
🚨 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
pubs.acs.org
Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms
Artificial 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...
030
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 10/06/2026
☀️ 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.
031
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 10/06/2026
🚨 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
pubs.rsc.org
Quantifying the Failure Modes of Current One-step Retrosynthesis Models
Computer-aided synthesis planning (CASP) automates retrosynthetic analysis, generally by recursively applying one-step retrosynthesis models within multistep search algorithms to simplify a target mol...
031
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 30/04/2026
Congratulations Dr. Saint-Louis 🎉🎉 #chemsky #chemistry #mentorship www.kennesaw.edu/news/stories...
kennesaw.edu
Carl Saint-Louis named 2026 Outstanding Undergraduate Research Mentor
Each 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...
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 30/04/2026
Congratulations Dr. Burks 🎉🎉🎉 #chemistry #chemsky www.curtin.edu.au/news/media-r...
curtin.edu.au
Fulbright scholar taps plant-based science for next-generation forensic tools | News at Curtin
A leading American forensic chemist will collaborate with Curtin University researchers to develop low-cost, rapid detection tools for dangerous and illicit ...
051
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 30/04/2026
Congratulations Dr. Paton 🎉 #chemistry #chemsky #compchem natsci.source.colostate.edu/professor-ro...
natsci.source.colostate.edu
Professor Robert Paton Awarded Prestigious Professor Laureate Award - College of Natural Sciences
Professor Robert Paton, Department of Chemistry, has been named a 2026 College of Natural Sciences Professor Laureate.
040
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/04/2026
🚨 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/...
pubs.acs.org
Best Practices and Considerations for Applying Multiple Linear Regression in Organic Chemistry Research
This 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...
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 26/03/2026
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
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
020
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
031
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
021
Reposted by NSF Center for Computer Assisted Synthesis (C-CAS)
Scott Bagley @bagphos.bsky.social · 25/03/2026
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
151
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 25/03/2026
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
020
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
Attending the photochemistry and electrochemistry poster session at #ACS? Check out these posters from the Saint-Louis lab! #chemistry #chemsky #datachem #ACSspring2026
Flyer with headshot of speaker
Top left: Blaise Williams 
Top right: Engineering polycyclic 1,2-BN-heteroarenes for stimuli-responsive materials via electron-deficient heterocycle substitutions
Bottom left: Tuesday, March 24 6PM B3/B4-Exhibit Hall
Bottom right: C-CAS logoFlyer with headshot of speaker
Top left: Lilianna Kocai
Top right: New electron-rich polycyclic 1,2-BN-heteroarenes with phenyl spacer: Synthesis and photophysical properties
Bottom left: Tuesday, March 24 6PM B3/B4-Exhibit Hall
Bottom right: C-CAS logoFlyer with headshot of speaker
Top left: Skylor Seetaram 
Top right: Positional effects of electron-deficient heterocycles on the emission and aggregation behavior of polycyclic-1,2-BN-heteroarenes
Bottom left: Tuesday, March 24 6PM B3/B4-Exhibit Hall
Bottom right: C-CAS logo
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
020
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
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
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
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
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
0112
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
000
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/03/2026
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
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
092
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/03/2026
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
Poster with photo of two women in lab coats and safety goggles.
Top left: Emily Hortillo + Ella Fletcher
Top right: "N-heterocycles as potential detectors for chemical warfare agents" 
Bottom left: Monday, March 23 12PM B3/B4-Exhibit Hall
Bottom right: C-CAS logoPoster with headshot of speaker
Top left: Kevin Guden
Top right: Copper-catalyzed approach towards the synthesis of pyrrole-substituted alkaloids
Bottom left: Monday, March 23 12PM B3/B4-Exhibit Hall
Bottom right: C-CAS logoPoster with headshot of speaker 
Top left: Samuel Fortier
Top right: Novel n-heterocyclic fluoroescent probe for the detection of chemical warfare agents
Bottom left: Monday, March 23 12PM B3/B4-Exhibit Hall
Bottom right: C-CAS logo
010
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/03/2026
Don't miss this talk by Dr. Raychelle Burks @drrubidium.bsky.social at 11:10 AM today! Location: Georgia World Congress Center B302 #chemistry #chemsky #datachem #ACS #ACSspring2026
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
021
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/03/2026
Missed his first talk? Check out this presentation by Dr. Matt Sigman at ACS today at 11AM. Location: Georgia World Congress Center B213 #chemistry #chemsky #datachem #ACS #ACSspring2026
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
011