The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project Sun, Q.; et al. J. Chem. Phys. 2026, 165 (10), 102502

Automated Many-Body Simulations of Strongly Correlated Systems Using a Correlation-Aware Agentic Framework Li, T.; Sun, C. arXiv, 2026, arXiv:2610.00943

Diffusive autoregression model for generating chemical structures Cheng, A. H.; Mills, A. W.; Liu, H.; Sun, C. U.S. Patent Application US20260245670A1, filed Feb. 19, 2025; published Aug. 20, 2026

Compound for a two-phase immersion coolant Tom, D. W.-C.; Mills, A. W.; Efimovskaya, A.; Liu, H.; Baker, N. A.; Sun, C.; Yang, Y.; Hoang, K. K. U.S. Patent Application US20260209586A1, filed Mar. 28, 2025; published Jul. 23, 2026

Ab initio quantum embedding at finite temperature with density matrix embedding theory Giordano, L.; Tan, Y. S.; Cui, Z.-H.; Sun, C. J. Chem. Phys. 2026, 164 (15), 154102

QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications Baker, N. A.; Bilodeau, B.; Chen, C.; Chen, Y.; Eckhoff, M.; Efimovskaya, A.; Gasparotto, P.; van Gerwen, P.; Gong, R.; Hoang, K.; Hooshmand, Z. arXiv, 2026, arXiv:2601.15253

Similarity-driven generation of molecules Baker, N. A.; Liu, H.; Mills, A. W.; Efimovskaya, A.; Sun, C. U.S. Patent Application US20260134953A1, filed Nov. 14, 2024; published May 14, 2026

Quantum Computing for Quantum Chemistry Schleich, P.; Calderón, L. M.; Sun, C.; Bagherimehrab, M.; Aldossary, A.; Kottmann, J. S.; Aspuru-Guzik, A. American Chemical Society: Washington, DC, 2025

Scalable Autoregressive 3D Molecule Generation Cheng, A. H.; Sun, C.; Aspuru-Guzik, A. arXiv, 2025, arXiv:2505.13791

Waveflow: Boundary-conditioned normalizing flows applied to fermionic wave functions Thiede, L.; Sun, C.; Aspuru-Guzik, A. APL Mach. Learn. 2024, 2 (4)

Electron localization in disordered quantum systems at finite temperatures Sun, C. arXiv, 2024, arXiv:2403.16868

Selected Nonorthogonal Configuration Interaction with Compressed Single and Double Excitations Sun, C.; Gao, F.; Scuseria, G. E. J. Chem. Theory Comput. 2024, 20 (9), 3741-3748

Evaluating the efficiency of ground-state-preparation algorithms Gratsea, K.; Sun, C.; Johnson, P. D. Phys. Rev. A 2024, 109 (4), 042425

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond Zhai, H.; Larsson, H. R.; Lee, S.; Cui, Z. H.; Zhu, T.; Sun, C.; Peng, L.; Peng, R.; Liao, K.; Toelle, J.; Yang, J.; Li, S.; Chan, G. K. J. Chem. Phys. 2023, 159 (23)

Boosting quantum amplitude exponentially in variational quantum algorithms Kyaw, T. H.; Soley, M. B.; Allen, B.; Bergold, P.; Sun, C.; Batista, V. S.; Aspuru-Guzik, A. Quantum Sci. Technol. 2023, 9 (1), 01LT01

AlphaFold accelerates artificial intelligence powered drug discovery: Efficient discovery of a novel CDK20 small molecule inhibitor Ren, F.; Ding, X.; Zheng, M.; Korzinkin, M.; Cai, X.; Zhu, W.; Mantsyzov, A.; Aliper, A.; Aladinskiy, V.; Cao, Z.; Kong, S.; Long, X.; Liu, B. H. M.; Liu, Y.; Naumov, V.; Shneyderman, A.; Ozerov, I. V.; Wang, J.; Pun, F. W.; Polykovskiy, D. A.; Sun, C.; Levitt, M.; Aspuru-Guzik, A.; Zhavoronkov, A. Chem. Sci. 2023, 14 (6), 1443-1452

SELFIES and the future of molecular string representations Krenn, M.; Ai, Q.; Barthel, S.; Carson, N.; Frei, A.; Frey, N. C.; Friederich, P.; Gaudin, T.; Gayle, A. A.; Jablonka, K. M.; Lameiro, R. F.; Lemm, D.; Lo, A.; Moosavi, S. M.; Napoles-Duarte, J. M.; Nigam, A. K.; Pollice, R.; Rajan, K.; Schatzschneider, U.; Schwaller, P.; Skreta, M.; Smit, B.; Strieth-Kalthoff, F.; Sun, C.; Tom, G.; von Rudorff, G. F.; Wang, A.; White, A. D.; Young, A.; Yu, R.; Aspuru-Guzik, A. Patterns 2022, 3 (10)

Finite Temperature Simulations of Strongly Correlated Systems Sun, C. California Institute of Technology: Pasadena, CA, 2021

Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory Cui, Z. H.; Sun, C.; Ray, U.; Zheng, B. X.; Sun, Q.; Chan, G. K. L. Phys. Rev. Res. 2020, 2 (4), 043259

Recent developments in the PySCF program package Sun, Q.; Zhang, X.; Banerjee, S.; Bao, P.; Barbry, M.; Blunt, N. S.; Bogdanov, N. A.; Booth, G. H.; Chen, J.; Cui, Z.-H.; Eriksen, J. J.; Gao, Y.; Guo, S.; Hermann, J.; Hermes, M. R.; Koh, K.; Koval, P.; Lehtola, S.; Li, Z.; Liu, J.; Mardirossian, N.; McClain, J. D.; Motta, M.; Mussard, B.; Pham, H. Q.; Pulkin, A.; Purwanto, W.; Robinson, P. J.; Ronca, E.; Sayfutyarova, E. R.; Scheurer, M.; Schurkus, H. F.; Smith, J. E. T.; Sun, C.; Sun, S.-N.; Upadhyay, S.; Wagner, L. K.; Wang, X.; White, A.; Whitfield, J. D.; Williamson, M. J.; Wouters, S.; Yang, J.; Yu, J. M.; Zhu, T.; Berkelbach, T. C.; Sharma, S.; Sokolov, A. Y.; Chan, G. K. J. Chem. Phys. 2020, 153 (2)

Finite-temperature density matrix embedding theory Sun, C.; Ray, U.; Cui, Z. H.; Stoudenmire, M.; Ferrero, M.; Chan, G. K. L. Phys. Rev. B 2020, 101 (7), 075131

Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution Motta, M.; Sun, C.; Tan, A. T. K.; O'Rourke, M. J.; Ye, E.; Minnich, A. J.; Brandao, F. G. S. L.; Chan, G. K.-L. Nat. Phys. 2020, 16 (2), 205-210

Monte-Carlo simulations of spin-crossover phenomena based on a vibronic Ising-like model with realistic parameters Ye, H. Z.; Sun, C.; Jiang, H. Phys. Chem. Chem. Phys. 2015, 17 (10), 6801-6808