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

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

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

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

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

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

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

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

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

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

Flyer advertising C-CAS semi-annual meeting series. C-CAS appears on the top of the image with the words "NSF Center for Computer Assisted Synthesis"Below the logo are the words "Semi-annual meeting" in boldThe bottom half of the flyer reads "Join us Mondays at 12PM ET for presentations by C-CAS and DCN researchers and well as from our industrial partners. Starting September 15, 2025, Virtually on Zoom."

The 10th Semi-Annual C-CAS meeting series is fast approaching. Come join us to learn about the exciting work being done at C-CAS and from our industrial partner!

See the registration form for more details: forms.gle/yv6F4E2s4H8J...

#chemsky #nsf #ccas #datachemistry #computerscience

DCN welcomes new members Malkanthi Karunananada and Carl Saint-Louis C-CAS is pleased to announce that Dr. Malkanthi Karunananda and Dr. Carl Saint-Louis have joined the Data Chemist Network (DCN). Dr. Karunananada is an ...

The DCN has expanded!

Meet Dr. Malkanthi Karunananda and Dr. Carl Saint Louis:

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

#chemsky #chemistry #CCAS #DCN #computerscience #datachemistry