Santiago Vargas

  • Program Year: 4
  • Academic Institution: University of California, Los Angeles
  • Field of Study: Theoretical and Computational Chemistry
  • Academic Advisor: Anastassia Alexandrova
  • Practicum(s):
    Lawrence Berkeley National Laboratory (2022)
  • Degree(s):
    B.A. Chemistry and Physics, Harvard College, 2019


High-throughput Quantum Theory of Atoms in Molecules (QTAIM) Applied to Geometric Deep Learning. S. Vargas*, W. Gee, A. N. Alexandrova. Digital Discovery, 2024, DOI: 10.1039/D4DD00057A.

A foundation model for atomistic materials chemistry. I. Batatia …, S. Vargas, … (10.48550/arXiv.2401.00096, in preparation)

Thermodynamic Equilibrium versus Kinetic Trapping: Thermalization of Cluster Catalyst Ensembles Can Extend Beyond Reaction Time Scales. P. Poths, S. Vargas*, P. Sautet, and A. N. Alexandrova. ACS Catalysis 0, 14. 10.1021/acscatal.3c06154.

HEPOM: A predictive framework for accelerated Hydrolysis Energy Predictions of Organic Molecules (2023) R. D. Guha, S. Vargas*, E. W. C. Spotte-Smith, A. R. Epstein, M. C. Venetos, M. Wen, R. S. Kingsbury, S. M. Blau, K. A. Persson(

An Artificial Intelligence Framework for Optimal Drug Design (2022) G. Ramey, S. Vargas*, Dinesh De Alwis, Anastassia N. Alexandrova, Joe Distefano III, Peter Bloomingdale bioRxiv 2022.10.29.514379. 10.1101/2022.10.29.514379.

Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration A. M. Zito, D. Bím, S. Vargas, A. N. Alexandrova, and J. Y. Yang ACS Sustainable Chemistry & Engineering 2022 10 (34), 11387-11395. 10.1021/acssuschemeng.2c03463

Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density. S. Vargas*, M. Hannefarth, Z. Liu, A.N. Alexandrova. Journal of Chemical Theory and Computation 2021 17 (10), 6203-6213. 10.1021/acs.jctc.1c00623.

Team-based Learning for Scientific Computing and Automated Experimentation: Visualization of Colored Reactions. (2019). S. Vargas*, S. Zamirpour, S. Menon, A. Rothman, S. Sim, T. Menke, and A. Aspuru-Guzik. Journal of Chemical Education 2020 97 (3), 689-694. 10.1021/acs.jchemed.9b00603.

Seasonal changes in diet and toxicity in the Climbing Mantella frog (Mantella laevigata). N. A. Moskowitz, …, S. Vargas, …, 2018. PLoS ONE 13(12): e0207940. 10.1371/journal.pone.0207940.


Fulbright Research Fellowship
Cum Laude in Chemistry and Physics
Harvard College Research Program Fellowship
UCLA Competitive Edge Fellowship
Ford Foundation Predoctoral Fellowship Honorable Mention