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NSF Center for Computer Assisted Synthesis (C-CAS)

@nsf-ccas.bsky.social

280 followers 840 following 120 posts

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

ccas.nd.edu

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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Jun 24

Check out the C-CAS Starter Pack to get updates from our members:

go.bsky.app/GC3mErR

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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 1d

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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 5d

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

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

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

Reposted by NSF Center for Computer Assisted Synthesis (C-CAS)

nsf-cmcc.bsky.social @nsf-cmcc.bsky.social · 8d

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

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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 8d

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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 9d

#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

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.

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 12d

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

Group of 30 people standing in front of McCourtney Hall

Dr. Xiangliang Zhang presenting to conference participants.

Dr. Paul Zimmerman presenting to conference participants.

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 12d

#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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 15d

#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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 15d

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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 16d

#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

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"

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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 19d

#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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 20d

#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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 21d

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

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

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Reposted by NSF Center for Computer Assisted Synthesis (C-CAS)

C-GEM, the NSF Center for Genetically Encoded Materials @cgemcci.bsky.social · 21d

✨ 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

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...

www.nature.com

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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 28d

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

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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 29d

#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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Sep 8

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

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

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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Sep 8

#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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Sep 5

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/...

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 ...

ccas.nd.edu

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Sep 5

#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

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

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Sep 4

#SURFSnapshot 12: Nabil Mouhajir, a student from George Mason University, working in the fume hood.

Nabil worked in the Toste lab at UC Berkeley this summer!

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

Nabil standing in front of the fume hood giving a peace sign with a gloved hand. Text reads "Nabil spent the summer in the Toste lab at UC Berkeley"

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Sep 3

#SURFSnapshot 11: Maddy McDannell, a student in the Toledo lab at @americanuniversity, presenting the result of her summer research at #ACSFall2025

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #ACSfall2025 #chemsky

Maddy standing in front of her research poster. Text reads "Madeline worked in the Toledo lab at American University this summer."

Reposted by NSF Center for Computer Assisted Synthesis (C-CAS)

Michal Juríček @michaljuricek.bsky.social · Sep 3

Classroom packed — the Givadan-Karrer Lectures by Sarah Reisman have begun!

If you missed the first class, you can still join us on Fri 3.9., Mon 8.9. or Tue 9.9. for the next three classes, or on Wed 10.9. for the award lecture. Come experience organic synthesis at its finest!

@chem.uzh.ch

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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Sep 2

#SURFSnapshot 10: Jaishnoor Kaur, a student at CSU East Bay, attending the welcome event for Notre Dame REU students.

Jaishnoor worked in the lab of Dr. Xiangliang Zhang this summer!

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #ACSfall2025

Jaishnoor (center) standing with two other women at the Notre Dame REU welcome event. Text reads "Jaishnoor spent the summer in the Zhang lab at the University of Notre Dame"

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Aug 29

#SURFSnapshot 9: Osewuike Igue, a student from Fisk University, with his mentor @olexandr.bsky.social during the 9th Semi-Annual C-CAS meeting.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #ACSfall2025 #chemsky

Dr. Olexandr Isayev (left) standing next to Osewuike Igue (right). Text reads "Osewuike spent the summer in the Isayev lab at Carnegie Mellon University"

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