NSF Center for Computer Assisted Synthesis (C-CAS)

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

Image of River in front of a sunset. Text reads "River worked in the Wang lab at UCLA this summer"

#SURFSnapshot 20: River Schmidt-Eder, a student at @carleton.edu spent his summer working in the Wang group at UCLA.

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

Flyer Advertising C-CAS Semi Annual Meeting Series 2025 Week 3: C-CAS Industry Partners September 29, 2025 12:00 - 1:00 PM Virtual on Zoom Weeks 4 - 5 will feature additional talks from our industry partners and Data Chemists Network. Stay tuned for more details! Flyer includes QR code with the caption "register now to receive the zoom link" Speaker 1: Jack Bikker, Technical Fellow, International Flavors & Fragrances Title: Sniffing out smarter synthesis: Opportunities to innovate in scent molecule space Speaker 2: Xiao Li, Principal Scientist, Sanofi Title: Accelerating Drug Development Through Laboratory Automation and AI

Join us for Week 3 of the C-CAS Semiannual Meeting Series!

Register here: forms.gle/L545Jc8Kj7jC...

Note: if you already registered for Week 1 - 2, you do not need to register again.

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

Photo of Jaiman in behind a podium with the words "Carnegie Mellon University." Text in the image reads "Jaiman spent his summer in the Chawla lab at the University of Notre Dame"

#SURFSnapshot 19: Jaiman Sandhu, a student from CSU Fullerton, introducing himself at our in-person meeting at Carnegie Mellon University!

Jaiman worked in the Chawla lab at @notredame.bsky.social this summer.

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

Alexis standing behind a podium reading "Carnegie Mellon University". Text reads "Alexis spent her summer in the Paton lab at Colorado State University"

#SURFSnapshot 18: Alexis Saeteurn, a student from CSU Fullerton, introducing herself at our in-person meeting at Carnegie Mellon University!

Alexis worked in the lab of @bobbypaton.bsky.social this summer

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

#SURFSnapshot 17: Edwin Rosales Rodriguez, a student at @utknoxville.bsky.social spent his summer working in the Darko lab!

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

Flyer advertising C-CAS semi-annual meeting series. Week 2: Featured C-CAS Projects Date: September 22, 2025 Time: 12PM - 1PM Location: Virtual on zoom Added description: Weeks 3 - 5 will feature talks from our industry partners and Data Chemists Network. Stay tuned for more details! QR code is present. It is the same link in the text of the post. Right side of the flyer includes headshots of the presenters and information about their talks. This information is copied below: Presenter Name, Role, Affiliation C-CAS PI Group Title of Presentation Simone Gallarati, Postdoctoral Researcher, UCLA Doyle & Sigman Groups Low-Cost Mechanism-Informed Features Enable Transferable Enantioselectivity Predictions from Sparse Data Kehan Guo, Graduate Student, University of Notre Dame Zhang Group TBD Adrian Chen, Graduate Student, UCLA Wang Group PES-aware Transition State Generation through GNN-Driven Dynamic Interpolation of Reactant and Product Graham Haug, Postdoctoral Researcher, Colorado State University Paton Group Heteroaromatic Aryne Chemistry: Data Science and Computational Studies Suh Hyun Kang, Graduate Student, UC Berkeley Sarpong Group Pd-catalyzed Cascade Reaction for Product Scaffold diversification in Terpenoid Natural Product Synthesis

Thank you to everyone who joined us on Monday! We're excited to share the lineup for week 2.

Link to register: forms.gle/SdMQz7Ure3k5...

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

Chemical and ribosomal synthesis of atropisomeric and macrocyclic peptides with embedded quinolines - Nature Chemistry Expanding the complexity of genetically encoded peptides is a long-standing challenge at the intersection of chemistry and biology. Now it has been shown that linear peptides with a reactive N-termina...

✨ New paper in Nature Chemistry: Chemical and ribosomal synthesis of atropisomeric and macrocyclic peptides with embedded quinolines
www.nature.com/articles/s41...

Congrats to Isaac, Taylor, Diondra, Cameron, Tamir, Alanna, Scott, and collaborators!

#NSFfunded

Mila (right) with her mentor Dr. Dalia Biswas (left). Text reads "Mila worked in the Biswas lab at Whitman College this summer"

#SURFSnapshot 16: Mila Sacarelos, a student at @whitmancollege.bsky.social with her mentor Dr. Dalia Biswas.

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

Quentin standing in front of his research poster. Text reads "Quentin spent his summer in the Navarro lab at Occidental College"

#SURFSnapshot 15: Quentin Rappa, a student in the Navarro lab at Occidental College, presenting the result of his summer research.

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

Flyer advertising C-CAS semi-annual meeting series. Week 1: Featured C-CAS Projects Date: September 15, 2025 Time: 12PM - 1PM Location: Virtual on zoom Added description: Weeks 2 - 5 will feature additional C-CAS projects, as well as talks from our industry partners and Data Chemists Network. Stay tuned for more details! QR code is present. It is the same link in the text of the post. Right side of the flyer includes headshots of the presenters and information about their talks. This information is copied below: Welcome: Olaf Wiest Anna Moeckel (Toste group, UC Berkeley): Reprogramming acid organocatalysts for stereoselective radical reactions Anjali Gurajapu (Reisman group, Caltech): Designing Target-Specific Datasets for Regioselectivity Predictions on Complex Substrates Graham Haug (Paton group, Colorado State University): Heteroaromatic Aryne Chemistry: Data Science and Computational Studies Luca McDermott (Sarpong group, UC Berkeley): Assessment of Skeletal Edit Impact Using Cheminformatics

The Week 1 Lineup is here!

Register now to attend the C-CAS semiannual meeting series to check out these fantastic talks (and so many more)!

Link to register: forms.gle/cfBFmf7h2Cs1...

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

Photo of Ruchira in front of a blank backdrop. Photo reads "Ruchira worked in the Reisman lab at Caltech this summer"

#SURFSnapshot 14: Ruchira Hariharan, a student from Cornell University, worked in the lab of Dr. Sarah Reisman at Caltech this summer.

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

C-CAS DARE Fellows Announced for 2025-2026 Congratulations to Luca McDermott Catena (Postdoctoral Researcher, Sarpong Group) and Omar Santiago-Reyes (Graduate Student, CalTech) on being named as ...

Congratulations to Luca McDermott Catena (postdoctoral researcher in the @sarponggroup.bsky.social) and Omar Santiago Reyes (graduate student in the Reisman lab) on being named C-CAS DARE Fellows for 2025-2026!

ccas.nd.edu/news-events/...

Alejandro standing behind a podium reading "Carnegie Mellon University". Text reads "Alejandro worked in the Gomes lab at Carnegie Mellon University this summer"

#SURFSnapshot 13: Alejandro Orozco, a student from FSU, introducing himself at our in-person meeting at Carnegie Mellon University!

Alejandro worked in the lab of @gabegomes.bsky.social this summer.

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