NSF Center for Computer Assisted Synthesis (C-CAS)

@nsf-ccas.bsky.social

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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/

Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
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 logo
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
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 logo
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
Photo of six C-CAS members behind a banner reading "Pacifichem"
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
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.
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
Gabby standing in front of a sunset on a beach. Text reads "Gabby worked in the Toledo lab at American University this summer"
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
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.
Group of 30 people standing in front of McCourtney Hall
Headshot of Safia. Text reads "Safia worked in the Burks lab at American University this summer"
Image of River in front of a sunset. Text reads "River worked in the Wang lab at UCLA this summer"
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
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"
Alexis standing behind a podium reading "Carnegie Mellon University". Text reads "Alexis spent her summer in the Paton lab at Colorado State University"
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
Mila (right) with her mentor Dr. Dalia Biswas (left). Text reads "Mila worked in the Biswas lab at Whitman College this summer"
Quentin standing in front of his research poster. Text reads "Quentin spent his summer in the Navarro lab at Occidental College"
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
Photo of Ruchira in front of a blank backdrop. Photo reads "Ruchira worked in the Reisman lab at Caltech this summer"
Alejandro standing behind a podium reading "Carnegie Mellon University". Text reads "Alejandro worked in the Gomes lab at Carnegie Mellon University this summer"
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"
Maddy standing in front of her research poster. Text reads "Madeline worked in the Toledo lab at American University this summer."
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"
Dr. Olexandr Isayev (left) standing next to Osewuike Igue (right). Text reads "Osewuike spent the summer in the Isayev lab at Carnegie Mellon University"
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."
Emiyl standing in front of her summer research poster. Text reads "Emily worked in the Isaacs lab at the College of the Holy Cross this summer"
Sophia standing in front of her research poster. Text reads "Sophia sent her summer in the Toledo lab at American University"
Emily Wearing (left) holds out a microphone to interview Blake Day (right). Image pops up with text "Ask C-CAS: why is chemistry important to you?" Later a box pops up reading "Blake Day, PhD student University of Tennessee Knoxville." As Blake describes the uses of chemistry, icons of a road, a nuclear power plant, and articles of clothing appear. Final screen is the C-CAS logo and the words "Have a question for C-CAS? Let us know in the comments"
Benjamin in front of a computer screen displaying 3D representations of molecules.