Zhonglin Cao

Applied Scientist, NVIDIA

Joined

March 2022

Names

Zhonglin Cao (Preferred)

Emails

****@andrew.cmu.edu (Confirmed)

****@gmail.com (Confirmed)

****@nvidia.com (Confirmed)

Personal Links

Google Scholar

DBLP

Career & Education History

Applied Scientist

NVIDIA (nvidia.com)

2024 – Present

Research Fellow

Biogen Inc. (biogen.com)

2023 – 2024

PhD student

CMU, Carnegie Mellon University (andrew.cmu.edu)

2018 – 2023

Advisors, Relations & Conflicts

PhD Advisor

Amir Barati Farimani

2018 – 2023

Expertise

Deep learning in drug discovery

2020 – Present

Deep learning in computational material science

2018 – Present

Publications

Scaling Atomistic Protein Binder Design with Generative Pretraining and Test-Time Compute
Kieran Didi, Zuobai Zhang, Guoqing Zhou, Danny Reidenbach, Zhonglin Cao, Sooyoung Cha, Tomas Geffner, Christian Dallago, Jian Tang, Michael M. Bronstein, Martin Steinegger, Emine Kucukbenli, Arash Vahdat, Karsten Kreis
- ICLR 2026 Oral
- Readers: Everyone
La-Proteina: Atomistic Protein Generation via Partially Latent Flow Matching
Tomas Geffner, Kieran Didi, Zhonglin Cao, Danny Reidenbach, Zuobai Zhang, Christian Dallago, Emine Kucukbenli, Karsten Kreis, Arash Vahdat
- ICLR 2026 Poster
- Readers: Everyone
Consistent Synthetic Sequences Unlock Structural Diversity in Fully Atomistic De Novo Protein Design
Danny Reidenbach, Zhonglin Cao, Zuobai Zhang, Kieran Didi, Tomas Geffner, Guoqing Zhou, Jian Tang, Christian Dallago, Arash Vahdat, Emine Kucukbenli, Karsten Kreis
- NeurIPS2025-AI4Science Poster
- Readers: Everyone
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants
Allan Dos Santos Costa, Ilan Mitnikov, Franco Pellegrini, Ameya Daigavane, Mario Geiger, Zhonglin Cao, Karsten Kreis, Tess Smidt, Emine Kucukbenli, JOSEPH JACOBSON
- GEM
- Readers: Everyone
Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow
Zhonglin Cao, Mario Geiger, Allan Dos Santos Costa, Danny Reidenbach, Karsten Kreis, Tomas Geffner, Franco Pellegrini, Guoqing Zhou, Emine Kucukbenli
- ICLR 2025 DeLTa Workshop Poster
- Readers: Everyone
Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow
Zhonglin Cao, Mario Geiger, Allan Dos Santos Costa, Danny Reidenbach, Karsten Kreis, Tomas Geffner, Franco Pellegrini, Guoqing Zhou, Emine Kucukbenli
- GEM
- Readers: Everyone
Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow
Zhonglin Cao, Mario Geiger, Allan Dos Santos Costa, Danny Reidenbach, Karsten Kreis, Tomas Geffner, Franco Pellegrini, Guoqing Zhou, Emine Kucukbenli
- ICML 2025 poster
- Readers: Everyone
Efficient molecular conformer generation with SO(3) averaged flow-matching and reflow
Zhonglin Cao, Mario Geiger, Allan Dos Santos Costa, Danny Reidenbach, Karsten Kreis, Tomas Geffner, Franco Pellegrini, Guoqing Zhou, Emine Kucukbenli
- Submitted to ICLR 2025
- Readers: Everyone
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants
Allan Dos Santos Costa, Ilan Mitnikov, Franco Pellegrini, Ameya Daigavane, Mario Geiger, Zhonglin Cao, Karsten Kreis, Tess Smidt, Emine Kucukbenli, JOSEPH JACOBSON
- Submitted to ICLR 2025
- Readers: Everyone
Proteina: Scaling Flow-based Protein Structure Generative Models
Tomas Geffner, Kieran Didi, Zuobai Zhang, Danny Reidenbach, Zhonglin Cao, Jason Yim, Mario Geiger, Christian Dallago, Emine Kucukbenli, Arash Vahdat, Karsten Kreis
- ICLR 2025 Oral
- Readers: Everyone

View all 17 publications

Co-Authors

View all 50 co-authors