C-CAS Fall 2025 Semi-Annual Meeting Series (Virtual on Zoom)

Presenter Name, Role, Affiliation

C-CAS PI Group

Title of Presentation

Olaf Wiest, Grace-Rupley Professor of Chemistry and Biochemistry, University of Notre Dame

Wiest Group

Welcome Remarks

Nick Casetti, Graduate Student, MIT

Coley Group

Probing reactivity with neural network potentials

Anjali Gurajapu, Graduate Student, Caltech

Reisman Group

Designing Target-Specific Datasets for Regioselectivity Predictions on Complex Substrates

Anna Moeckel, Graduate Student, UC Berkeley

Toste Group

Reprogramming acid organocatalysts for stereoselective radical reactions

Luca McDermott, Postdoctoral Researcher, UC Berkeley

Sarpong Group

Assessment of Skeletal Edit Impact Using Cheminformatics

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

ChemOrch: Empowering LLMs with Chemical Intelligence via Synthetic Instructions

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

Presenter Name and Title

Affiliation

Title of Presentation

Jack Bikker, IFF Technical Fellow

IFF

Sniffing out smarter synthesis: Opportunities to innovate in scent molecule space

Xiao Li, Principal Scientist

Sanofi

Accelerating Drug Development Through Laboratory Automation and AI

Presenter Name and Title

Affiliation

Title of Presentation

Richard Walroth, Principle AI Scientist

Genentech

Optimization of Catalytic Transformations using Bayesian Optimization in Sparse Data Regimes

Kristine Golden, Senior Scientist

Bristol Myers Squibb

Enabling AI and Dataset Production across the Chemistry Enterprise at BMS

Presenter Name and Title

Affiliation

Title of Presentation

Santiago Toldeo, Associate Professor

Using synthetic bioinspired metal complexes to understand the role of metals in disease and their applications as relevant first-row transition metal catalysts

Carl Saint-Louis, Assistant Professor

Designing Visible-Light Absorbing, Pro-Fluorescent o-Nitrobenzyl Photocages for Hydroxamic Acid Synthesis

Malkanthi Karunananda, Assistant Professor

Saint Louis University

Multimetallic Photosensitizers with Metal-Metal Interactions