NSF Center for Computer Assisted Synthesis (C-CAS)

Higher-Level Strategies for Computer-Aided Retrosynthesis Retrosynthesis is a core technique in organic chemistry that simplifies target molecules into more readily available components. Computer-aided synthesis planning (CASP) automates this process by recu...

🚨 New Paper Alert 🚨

Congratulations to C-CAS authors Jihye Roh, Kevin Yu, Logan Bartholomew, Omar Santiago Reyes, Richmond Sarpong, Sarah Reisman and Connor W. Coley on their new paper 🎉 🎉

@sarponggroup.bsky.social

pubs.acs.org/doi/10.1021/...

Congratulations Dr. Reisman 🎉🎉

🚨Job Alert 🚨

Kennesaw State University (KSU) is recruiting a full-time, tenure-track Assistant Professor, whose scholarship aligns broadly with computational chemistry and molecular design, particularly in areas connected to organic chemistry.

careers.hprod.onehcm.usg.edu/psc/careers/...

Congratulations to C-CAS member Dr. Santiago Toledo and co-authors on their recent publication in RSC Advances!

Special shoutout to C-CAS SURF student Aidan Durant for his contributions to the work 🎉

#chemistry #chemsky #research

pubs.rsc.org/en/journals/...

🚨New Paper Alert🚨

Congratulations to Simone Gallarati, Erin Bucci, Abby Doyle, and Matt Sigman on their recent accelerated article preview in Nature 🎉

www.nature.com/articles/s41...

Applications to the C-CAS SURF program close TONIGHT at 11:59 PM PST.

For more information, see our website ccas.nd.edu/outreach/sur...

#summerresearch #REU #undergraduateresearch #chemistry #computerscience #science #stem #chemsky

Deadline to apply is THIS FRIDAY (Jan 30)

More info here: ccas.nd.edu/outreach/sur...

#chemistry #computerscience #chemsky #summerresearch #REU #undergraduateresearch

The future of total synthesis From structure confirmation to methodology improvements, making complex natural products has driven innovation in organic synthesis for decades. Nina Notman looks at its current state, with threats fr...

Check out this article featuring C-CAS member Sarah Reisman!

www.chemistryworld.com/features/the...

#chemsky #chemistry #AI #synthesis #datachemistry #machinelearning

Benchmarking large language models on safety risks in scientific laboratories - Nature Machine Intelligence Large language models are starting to be used in safety-critical tasks such as controlling robots. Zhou et al. present LabSafety Bench, a benchmark evaluating the ability of large language models to i...

C-CAS has 100 publications 🎉🎉🎉🎉🎉

www.nature.com/articles/s42...

🚨C-CAS in the news🚨

Check out this op-ed written by C-CAS trainee Ernest Bennin!

www.knoxnews.com/story/opinio...

Photo of six C-CAS members behind a banner reading "Pacifichem"

Photo of four C-CAS members in front of a scientific poster

Action shot of three C-CAS members engaged in conversation

Photo of five C-CAS members having breakfast together

C-CAS members had a blast at @pacifichem.bsky.social 🌊

Especially great to see our Data Chemist Network members getting together to talk science 🧪

#chemsky #pacifichem #pacificchem2025 #chemistry

(2/2)

C-CAS wrapped just dropped 🔥 (1/2)

#ccas #nsf #chemsky #computerscience #chemistry #ccas

Ask C-CAS: What is synthetic chemistry?

Dr. Emily Wearing, postdoctoral researcher at UCLA, breaks down the answer.

Read the full answer on our website:

ccas.nd.edu/outreach/ask...

#chemsky #chemistry #computerscience #syntheticchemistry #datachemistry #ccas #nsf

Meet Flora Fan, a PhD student in the lab of Dr. Abby Doyle at UCLA!

Have a question for Flora? Let us know!
#nsf #chemistry #ccas #meetascientist #computerscience #science #phd #stem #chemsky

Whitman Celebrates Faculty Excellence With New Paul Garrett Fellows Whitman College has named Dalia Biswas, Maria Lux, Erin Pahlke and Andrea Sempértegui as the newest recipients of the Paul Garrett Fellowship, which is awarded to Assistant or Associate Professors for...

Congratulations to Dr. Dalia R. Biswas on being named as a Paul Garrett Fellow by @whitmancollege.bsky.social!

www.whitman.edu/whitman-stor...

#chemistry #computerscience #chemsky #nsf #datachemistry #ccas

Flyer advertising the C-CAS Summer Undergraduate Research Fellowship Program Program Details: Students awarded a fellowship will conduct their cutting-edge research on topics of organic synthesis, computational chemistry, and artificial intelligence and machine learning (AI/ML). These students will be placed in the lab of a C-CAS faculty advisor at one our the seventeen partner universities and work closely with a PhD student or postdoctoral researcher as their immediate mentor. Applications Due January 30, 2026

C-CAS is now accepting applications for the 2026 Summer Undergraduate Research Fellowship (SURF) Program.

More details here: ccas.nd.edu/outreach/sur...

#chemistry #computerscience #chemsky #summerresearch #REU #undergraduateresearch

Whitman’s DIVAS Program Builds Computational Thinking Skills in Future Scientists The DIVAS (Digital Imaging and Vision Applications in Science) program creates a unique opportunity to introduce science-minded Whitman College students to computational thinking skills early in their...

📰C-CAS in the News 📰

DCN Members Dalia Biswas and Raychelle Burks were featured in an article about the new Whitman DIVAS program

www.whitman.edu/whitman-stor...

@whitmancollege.bsky.social
@drrubidium.bsky.social

#chemsky #chemistry #computerscience #compchem

NSF Center for Computer Assisted Synthesis Creates Opportunities for Discovery Carnegie Mellon chemistry professors, Olexandr Isayev and Gabriel Gomes, are making breakthroughs as part of the NSF Center for Computer Assisted Synthesis.

📰C-CAS in the News 📰

This article highlights the work of C-CAS PIs @olexandr.bsky.social and @gabegomes.bsky.social as well as trainees Robert MacKnight, Nick Gao, and Liliana Gallegos.

www.cmu.edu/mcs/news-eve...

#chemistry #computerscience #nsf #chemsky

Data Science and Modeling for Green Chemistry - American Chemical Society The Data Science and Modeling for Green Chemistry award aims to recognize the research and development of computational tools that guide the design of sustainable chemical processes and the execution ...

🚨 Opportunity Alert 🚨

Calling all Data Chemists! Apply for up to $5000 for the @acs.org Data Science and Modeling for Green Chemistry Award.

See the link below for more details!

www.acs.org/funding/awar...

Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials Reaction mechanism search tools have demonstrated the ability to provide insights into likely products and rate-limiting steps of reacting systems. However, reactions involving several concerted bond changes─as can be found in many key steps of natural product syntheses─can complicate the search process. To mitigate these complications, we present a mechanism search strategy particularly suited to help expedite exploration of an exemplary family of such complex reactions, cyclizations. We provide a cost-effective strategy for identifying relevant elementary reaction steps by combining graph-based enumeration schemes and machine learning techniques for intermediate filtering. Key to this approach is our use of a neural network potential (NNP), AIMNet2-rxn, for computational evaluation of each candidate reaction pathway. In this article, we evaluate the NNP’s ability to estimate activation energies, demonstrate the correct anticipation of stereoselectivity, and recapitulate complex enabling steps in natural product synthesis.

🚨New Paper Alert 🚨

pubs.acs.org/doi/10.1021/...

Congratulations to authors Nicholas Casetti, Dylan Anstine, @olexandr.bsky.social , and Connor Coley!

#ccas #nsf #chemistry #computerscience #chemsky #datachemistry

Postdoctoral Researcher

🚨 Job Alert 🚨

Postdoctoral Researcher — IBM

ibmglobal.avature.net/en_US/career...

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Photo of Jose smiling and holding two thumbs up. Text reads "Meet Jose Regio, PhD student at Carnegie Mellon University." CMU and C-CAS logos are also displayed.

Photo of Jose presenting a research poster. Text reads "Jose’s research focuses on designing visual interfaces for researchers in chemistry. His aim is to improve the usability of scientific tools and to make data easier to explore. By removing the barrier of extensive programming experience, this work gives experimental chemists access to computational tools and insights from big datasets."

Photo of Jose in front of a M. Pimatubo Crater Lake. Text reads "Jose was born in the Philippines and grew up in Connecticut. Outside of the lab, Jose is a volunteer at the Latino Community Center in Pittsburgh where he helps with math lessons and fostering teamwork for elementary schoolers. In his free time he likes to learn Tagalog, Spanish, and Mandarin."

Meet Jose Regio, a PhD student in the lab of @gabegomes.bsky.social at @cmuchemistry.bsky.social.

Have a question for Jose? Let us know in the replies.

#nsf #chemistry #ccas #meetascientist #computerscience #science #phd #stem #chemsky
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Flyer Advertising C-CAS Semi Annual Meeting Series 2025 Week 5: Data Chemist Network Presentations October 13, 2025 12:00 - 1:00 PM Virtual on Zoom Speaker 1: Santiago Toledo, Associate Professor, American University Title: Using synthetic bioinspired metal complexes to understand the role of metals in disease and their applications as relevant first-row transition metal catalysts Speaker 2: Carl Saint-Louis, Assistant Professor, Kennesaw State University Title: Designing Visible-Light Absorbing, Pro-Fluorescent o-Nitrobenzyl Photocages for Hydroxamic Acid Synthesis Speaker 3: Malkanthi Karunananda, Assistant Professor, Saint Louis University Title: Multimetallic Photosensitizers with Metal-Metal Interactions

Join us for the final week of the C-CAS Semiannual Meeting Series!

RSVP here: forms.gle/hMkUk69TQ3Ri...

(If you already RSVPed and have received the zoom link for previous meetings, you do not need to register again)

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Gabby standing in front of a sunset on a beach. Text reads "Gabby worked in the Toledo lab at American University this summer"

#SURFSnapshot 23: Gabby Williams, student from CSU Fullerton, worked in the Toledo lab with summer at American University.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch

What’s new at NSF CMCC this September?

📑 A new publication in 𝐶ℎ𝑒𝑚𝑖𝑐𝑎𝑙 𝑆𝑐𝑖𝑒𝑛𝑐𝑒 (The Royal Society of Chemistry)

🎉 Dr. Speight co-organized the 2025 ACS Symposium 𝐵𝑙𝑎𝑐𝑘 𝐶ℎ𝑒𝑚𝑖𝑠𝑡𝑠 𝐵𝑟𝑒𝑎𝑘𝑖𝑛𝑔 𝑆𝑐𝑖𝑒𝑛𝑡𝑖𝑓𝑖𝑐 𝐵𝑎𝑟𝑟𝑖𝑒𝑟𝑠

… and more! Catch up on the latest CMCC highlights below 👇

#Mechanochemistry

Flyer Advertising C-CAS Semi Annual Meeting Series 2025 Week 4: C-CAS Industry Partners October 6, 2025 12:00 - 1:00 PM Virtual on Zoom Week 5 will feature additional talks from our Data Chemists Network. Stay tuned for more details! Flyer includes QR code with the caption "register now to receive the zoom link" Speaker 1: Richard Walroth, Principle AI Scientist Genentech Title: Optimization of Catalytic Transformations using Bayesian Optimization in Sparse Data Regimes Speaker 2: Kristine Golden, Senior Scientist, Bristol Myers Squibb Title: Enabling AI and Dataset Production across the Chemistry Enterprise at BMS

Join us for Week 4 of the C-CAS Semiannual Meeting Series!

RSVP here: forms.gle/Nb3EucY2sJyx...

(If you already RSVPed and have received the zoom link for previous meetings, you do not need to register again)

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Photo of Angel standing behind a lectern with the words "Carnegie Mellon University" on the front. Text reads "Angel spent his summer in the Doyle lab at UCLA.

#SURFSnapshot 22: Angel Troncoso, a student from CSU Fullerton, introducing himself at our in-person meeting at Carnegie Mellon University!

Angel worked in the Doyle lab at UCLA this summer.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

Group of 30 people standing in front of McCourtney Hall

Group of 30 people on staircase

Dr. Xiangliang Zhang presenting to conference participants.

Dr. Paul Zimmerman presenting to conference participants.

This past week, C-CAS PIs Olaf Wiest and Xiangliang Zhang, along with fellow faculty member Brett Savoie, hosted a Data Chemistry Bootcamp at the University of Notre Dame.

Thank you to all of the participants and speakers!

#ccas #chemistry #chemsky #computerscience #datachemistry #nsf #nsfcci

Headshot of Safia. Text reads "Safia worked in the Burks lab at American University this summer"

#SURFSnapshot 21: Safia Sharif, a student at @americanuniversity.bsky.social ity spent her summer working in the lab of Dr. Raychelle Burks!

@drrubidium.bsky.social

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky