Chenghao Liu | Postdoc at Caltech I am a student of chemistry and computer science. I am a FutureHouse postdoctoral fellow at Caltech supervised by Prof. Frances Arnold (2025-present). I completed my Ph.D. at McGill University (2019-2024) supervised by Prof. Dmytro (Dima) Perepichka, and I concurrently studied at Mila with Prof. Yoshua Bengio. I was a co-founder of the protein design startup Dreamfold (2021-2025). I was a Vanier scholar (2021-2024). I obtained my BSc (Hons) from McGill University (2016-2019) working with Prof. Perepichka, and earlier with Prof. Reinhard Hesse in geology. I have also been supervised by Dr. Jean-Michel Sellier at Mila. Before undergraduate studies, I spent my younger years in Germany, the Netherlands, and China. My research is focused on understanding how uncharted physical properties emerge from molecular and supramolecular structures, and their design from the infinite chemical space. From a chemistry perspective, I am broadly interested in electronically- or catalytically-functional systems. On the machine learning side, I am interested in global vs local search using generative modelling and active learning. Feel free to reach out to me at [email protected]. My Google Scholar is here. I am the lead organizer of the workshop series of integrating Generative and Experimental platforms for bioMolecular design (GEM) at ICLR. GEM at ICLR’26 will be held in Rio de Janeiro, and we’re running a protein design competition. GEM at ICLR’25 was held in Singapore, and GEM at ICLR’24 was held in Vienna. Publications †: equal contribution; *: corresponding author 2026 Designing stable π-radicals Arthur Hoplin†, Cheng-Hao Liu†, Dmytro F. Perepichka, Chem. Soc. Rev., 2026, in press. Adapted from the introduction chapter of my Ph.D. thesis. DOI: 10.1039/D4CS01126K General Multimodal Protein Design Enables DNA-Encoding of Chemistry Jarrid Rector-Brooks†*, Théophile Lambert†, Marta Skreta†, Daniel Roth†, Yueming Long, Zi-Qi Li, Xi Zhang, Miruna Cretu, Francesca-Zhoufan Li, Tanvi Ganapathy, Emily Jin, Avishek Joey Bose, Jason Yang, Kirill Neklyudov, Yoshua Bengio, Alexander Tong, Frances H. Arnold*, Cheng-Hao Liu†*, arXiv, 2026. Merocyanine-linked Zwitter-ionic Covalent Organic Frameworks Zhechang He†, Cheng-Hao Liu†, Ting Yu†, Jungsong Xu, Pegah Ghamari, Yuxuan Che, Mohammad Gohari, Cory Ruchlin, Pierre-Luc, Dmytro F. Perepichka*, J. Am. Chem. Soc., 2026, 148, 9640. DOI: 10.1021/jacs.5c20548 2025 OXtal: an All-Atom Diffusion Model for Organic Crystal Structure Prediction Emily Jin†*, Andrei Cristian Nica†, Mikhail Galkin, Jarrid Rector-Brooks, Kin Long Kelvin Lee, Santiago Miret, Frances H. Arnold, Michael Bronstein, Avishek Joey Bose, Alexander Tong, Cheng-Hao Liu*, ICLR, 2026. Navigating Ternary Doping in Li-ion Cathodes with Closed-loop Multi-objective Bayesian Optimization Nooshin Zeinali Galabi†, Cheng-Hao Liu†*, Moksh Jain, Marc Kamel, Shipeng Jia, Yoshua Bengio, Eric McCalla*, Adv. Mater., 2026, 38, e19790. DOI: 10.1002/adma.202519790 SynCoGen: Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling Andrei Rekesh*, Miruna Cretu, Dmytro Shevchuk, Vignesh Ram Somnath, Pietro Lio, Robert A. Batey, Mike Tyers, Michał Koziarski, Cheng-Hao Liu*, ICLR, 2026. Structural Control of Band Gap and Polaron Delocalization in 2D Azatriangulene Covalent Organic Frameworks Chang Wan Kang, Ehsan Hamzehpoor, Pegah Ghamari, Yuze Tao, Mohammad Hossein Gohari, Cheng-Hao Liu, Zhenzhe Zhang, Rustam Z. Khaliullin, Dmytro F. Perepichka*, J. Am. Chem. Soc.. 2025, 147, 36320. DOI: 10.1021/jacs.5c10041 Generating π-Functional Molecules Using STGG+ with Active Learning Alexia Jolicoeur-Martineau*, Yan Zhang, Boris Knyazev, Artisde Baratin, Cheng-Hao Liu, ICLR Machine Learning Multiscale Processes Workshop, 2025. Spotlight presentation. Substrate-aware Zero-Shot Predictors for Non-Native Enzyme Activities Francesca-Zhoufan Li, Lukas Alexander Radtke, Kadina E Johnston, Cheng-Hao Liu, Yisong Yue, Frances H. Arnold*, ICLR GEM Workshop, 2025. [Invited News and Views] Bilayer Covalent Organic Frameworks Take a Twist Cheng-Hao Liu*, Dmytro F. Perepichka*, Nat. Chem., 2025, 17, 417. Not peer-reviewed. DOI: 10.1038/s41557-025-01782-3 2024 Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction Jarrid Rector-Brooks*, Mohsin Hasan, Zhangzhi Peng, Zachary Quinn, Cheng-Hao Liu, Sarthak Mittal, Nouha Dziri, Michael Bronstein, Yoshua Bengio, Pranam Chatterjee, Alexander Tong, Avishek Joey Bose, ICLR, 2025. Flow Factorization for Efficient Generative Flow Networks Jiashun Liu, Chunhui Li, Cheng-Hao Liu, Dianbo Liu, Qingpeng Cai, Ling Pan*, AAAI, 2024. Oral presentation. RGFN: Synthesizable Molecular Generation Using GFlowNets Michał Koziarski*, Andrei Rekesh*, Dmytro Shevchuk, Almer van der Sloot, Piotr Gaiński, Yoshua Bengio, Cheng-Hao Liu, Mike Tyers, Robert A. Batey, NeurIPS, 2024. Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation Guillaume Huguet*, James Vuckovic*, Kilian Fatras, Eric Thibodeau-Laufer, Pablo Lemos, Riashat Islam, Cheng-Hao Liu, Jarrid Rector-Brooks, Tara Akhound-Sadegh, Michael Bronstein, Alexander Tong, Avishek Joey Bose, NeurIPS, 2024. Generative Active Learning for the Search of Small-molecule Protein Binders Maksym Korablyov†, Cheng-Hao Liu†*, Moksh Jain†*, Almer M. van der Sloot†*, Eric Jolicoeur†, Edward Ruediger†, Andrei Cristian Nica†, Emmanuel Bengio, Kostiantyn Lapchevskyi, Daniel St-Cyr, Doris Alexandra Schuetz, Victor Ion Butoi, Jarrid Rector-Brooks, Simon Blackburn, Leo Feng, Hadi Nekoei, SaiKrishna Gottipati, Priyesh Vijayan, Prateek Gupta, Ladislav Rampášek, Sasikanth Avancha, Pierre-Luc Bacon, William L. Hamilton, Brooks Paige, Sanchit Misra, Stanislaw Kamil Jastrzebski, Bharat Kaul, Doina Precup, José Miguel Hernández-Lobato, Marwin Segler, Michael M. Bronstein, Anne Marinier, Mike Tyers, Yoshua Bengio, under review. Also at ICLR GEM Workshop, 2024. DOI: 10.48550/arXiv.2405.01616 Stabilization of Na-ion Cathode Surfaces: Combinatorial Experiments with Insights from Machine Learning Models Shipeng Jia, Marzieh Abdolhosseini , Cheng-Hao Liu, Antranik Jonderian, Yixuan Li, Hunbo Kwak, Shinichi Kumakura, Maddison Eisnor, Michael Sieffert, Eric McCalla*, Adv. Energy Sustainability Res., 2024, 5, 2400051. DOI: 10.1002/aesr.202400051 Iterated Denoising Energy Matching for Sampling from Boltzmann Densities Tara Akhound-Sadegh*, Jarrid Rector-Brooks*, Avishek Joey Bose, Sarath Mittal, Pablo Lemos, Cheng-Hao Liu, Marcin Sendera, Siamak Ravanbakhsh, Gauthier Gidel, Yoshua Bengio, Nikolay Malkin, Alexander Tong, ICML, 2024. DOI: 10.48550/arXiv.2402.06121 2023 SE(3)-Stochastic Flow Matching for Protein Backbone Generation Avishek Joey Bose*, Tara Akhound-Sadegh*, Kilian Fatras, Guillaume Huguet, Jarrid Rector-Brooks, Cheng-Hao Liu, Andrei Cristian Nica, Maksym Korablyov, Michael Bronstein, Alexander Tong*, ICLR, 2024. DOI: 10.48550/arXiv.2310.02391 Diffusion Generative Flow Samplers: Improving Learning Signals through Partial Trajectory Optimization Dinghuai Zhang*, Ricky Tian Qi Chen, Cheng-Hao Liu, Aaron Courville, Yoshua Bengio, ICLR, 2024. DOI: 10.48550/arXiv.2310.02679. Towards Equilibrium Molecular Conformation Generation with GFlowNets Alexandra Volokhova*, Michał Koziarski*, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca Thiede, Zichao Yan, Alan Aspuru-Guzik, Yoshua Bengio, Digital Discovery, 2024, 3, 1038-1047. Also at NeurIPS AI4Mat Workshop, 2023. DOI: 10.1039/D4DD00023D. Thompson Sampling for Improved Exploration in GFlowNets Jarrid Rector-Brooks*, Kanika Madan, Moksh Jain, Maksym Korablyov, Cheng-Hao Liu, Sarath Chandar, Nikolay Malkin, Yoshua Bengio, ICML SPIGM Workshop, 2023. Multi-Fidelity Active Learning with GFlowNets Alex Hernández-García*, Nikita Saxena*, Moksh Jain, Cheng-Hao Liu, Yoshua Bengio, TMLR, 2024. Also at NeurIPS RealML Workshop, 2023. Thiele’s Fluorocarbons: Stable Diradicaloids with Efficient Vis-NIR Fluorescence from a Zwitterionic Excited State Cheng-Hao Liu†, Zhechang He†, Cory Ruchlin†, Yuxuan Che, Kyle Somers, Dmytro F. Perepichka*, J. Am. Chem. Soc, 2023, 145, 15702. A community effort to discover small molecule SARS-CoV-2 inhibitors Johannes Schimunek et al., Mol. Inform., 2024, 43, e202300262. GFlowNets for AI-Driven Scientific Discovery Moksh Jain*, Tristan Deleu, Jason Hartford, Cheng-Hao Liu, Alex Hernandez-Garcia, Yoshua Bengio, Digital Discovery, 2023, 2, 557. Nitrofluorene-Based A–D–A Electron Acceptors for Organic Photovoltaics Yuxuan Che, Muhammad Rizwan Niazi, Ting Yu, Thierry Maris, Cheng-Hao Liu, Dongling Ma, Ricardo Izquierdo, Igor F. Perepichka, Dmytro F. Perepichka*, J. Mater. Chem. C., 2023, 11, 8186. Silver Nanoparticle Enhanced Metal-organic Matrix with Interface-engineering for Efficient Photocatalytic Hydrogen Evolution Yannan Liu†, Cheng-Hao Liu†, Tushar Debnath, Yong Wang, Darius Pohl, Lucas V. Besteiro, Déboa Meira, Shengyun Huang, Fan Yang, Bernd Rellinghaus, Mohamed Chaker, Dmytro F. Perepichka, Dongling Ma*, Nat. Commun., 2023, 14, 541. 2022 Efficient Room-Temperature Phosphorescence of Covalent Organic Frameworks through Covalent Halogen Doping Ehsan Hamzehpoor, Cory Ruchlin, Yuze Tao, Cheng-Hao Liu, Hatem M. Titi, Dmytro F. Perepichka*, Nat. Chem., 2023, 15, 83. Vanishing Electronic Band-gap in Two-dimensional Hydrogen-Bonded Organic Frameworks Cheng-Hao Liu*, Allan Wei, Maïline Fok Cheung, Dmytro F. Perepichka*, Chem. Mater., 2022, 34, 3461-3467. Supplemental Cover. Selected in the Virtual Issue π-Conjugated Materials: Here, There, and Everywhere. A 2D Perchlorinated sp2-Carbon Framework Cheng-Hao Liu, Yoko Sakai-Otsuka, Paul Richardson, Muhammad Rizwan Niazi, Ehsan Hamzehpoor, Thaksen Jadhav, Akaela Michels-Gualteri, Yuan Fang, Muralee Murugesu, Dmytro F. Perepichka*, Cell Rep. Phys. Sci., 2022, 3, 100858. RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning From Slow Retrosynthesis Software Cheng-Hao Liu*, Maksym Korablyov, Stanisław Jastrzębski, Paweł Włodarczyk-Pruszyński, Yoshua Bengio, and Marwin Segler*. J. Chem. Inf. Model., 2022, 62, 2293–2300. See 2020 NeurIPS Machine Learning for Molecules Workshop paper for the first version. Evaluating Generalization in GFlowNets for Molecule Design Andrei Cristian Nica*, Moksh Jain, Emmanuel Bengio, Cheng-Hao Liu, Maksym Korablyov, Michael M. Bronstein, Yoshua Bengio, ICLR MLDD Workshop, 2022. Bidirectional Phase Transformation of Supramolecular Networks Using Two Molecular Signals Daling Cui, Cheng-Hao Liu, Federico Rosei, and Dmitrii F. Perepichka*, ACS Nano, 2022, 16, 1560-1566. 2021 Glaser Coupling of Substituted Anthracene Diynes on a Non-metallic Surface at the Vapor-Solid Interface Yuan Fang*, Zahra Heydari, Cheng-Hao Liu, Nianyue Zhang, Louis A. Cuccia, Oleksandr Ivasenko*, and Dmitrii F. Perepichka*, Chem. Res. Chin. Univ., 2021, 37, 1143. Invited contribution for special issue ‘Women in Chemistry’ Phase-enabled metal-organic framework homojunction for highly selective CO2 photoreduction Yannan Liu, Chuanshuang Chen, Jesus Valdez, Debora Motta Meira, Wanting He, Yong Wang, Catalin Harnagea, Qiongqiong Lu, Tugrul Guner, Hao Wang, Cheng-Hao Liu, Qingzhe Zhang, Shengyun Huang, Aycan Yurtsever, Mohamed Chaker, and Dongling Ma*, Nat. Commun., 2021, 12, 1231. 2020 A Pure Red Doublet Emission with 90% Quantum Yield: Stable, Colorless, Iodinated Triphenylmethane Solid Cheng-Hao Liu, Ehsan Hamzehpoor, Yoko Otsuka-Sakai, Thaksen Jadhav, and Dmitrii F. Perepichka*. Angew. Chem. Int. Ed., 2020, 59, 23030. Transformation Between 2D and 3D Covalent Organic Frameworks via Reversible [2+2] Cycloaddition Thaksen Jadhav†, Yuan Fang†, Cheng-Hao Liu†, Afshin Dadvand, Ehsan Hamzehpoor, William Patterson, Antranik Jonderian, Robin Stein, and Dmitrii F. Perepichka*. J. Am. Chem. Soc., 2020, 142, 8862. A Two-dime…