Publication A Scientific Reasoning Model for Organic Synthesis Procedure Generation Guoqing Liu, Junren Li, Zihan Zhao, Eray Inanc, Krzysztof Maziarz, Jose Garrido Torres, Victor Garcia Satorras, Shoko Ueda, Christopher Bishop, Marwin Segler December 2025 Project
Publication SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles Gregor Simm, Jean Helie, Hannes Schulz, Yicheng Chen, Guillem Simeon, Anna Kuzina, Ernesto Martinez-Baez, Piero Gasparotto, Gabriele Tocci, Chi Chen, Yatao Li, Lixue Cheng, Zun Wang, Bichlien Nguyen, Jake Smith, Lixin Sun October 2025
Publication Accelerating protein engineering with fitness landscape modeling and reinforcement learning Haoran Sun, Liang He, Pan Deng, Guoqing Liu, Zhiyu Zhao, Yuliang Jiang, Chuan Cao, Fusong Ju, Lijun Wu, Haiguang Liu, Tao Qin, Tie-Yan Liu Nature Machine Intelligence | September 2025 Github
Publication Chemist-aligned retrosynthesis by ensembling diverse inductive bias models Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Austin Tripp, Junren Li, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler August 2025 Access Project
Publication Scalable emulation of protein equilibrium ensembles with generative deep learning Sarah Lewis, Tim Hempel, Jose Jimenez-Luna, Michael Gastegger, Yu Xie, Andrew Y. K. Foong, Victor Garcia Satorras, Osama Abdin, Bastiaan S. Veeling, I. Zaporozhets, Yaoyi Chen, Soojung Yang, Arne Schneuing, Jigyasa Nigam, Federico Barbero, Vincent Stimper, Andrew Campbell, Jason Yim, Marten Lienen, Yu Shi, Shuxin Zheng, Hannes Schulz, Usman Munir, Cecilia Clementi, Frank Noé Science | July 2025 Video Video Access Project
Publication An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking Adam Foster, Zeno Schätzle, P. B. Szabó, Lixue Cheng, Jonas Köhler, Gino Cassella, Nicholas Gao, Jiawei Li, Frank Noé, Jan Hermann June 2025 Github
Publication Understanding multi-fidelity training of machine-learned force-fields John Gardner, Hannes Schulz, Jean Helie, Lixin Sun, Gregor Simm June 2025
Publication Accurate and scalable exchange-correlation with deep learning Giulia Luise, Chin-Wei Huang, Thijs Vogels, Derk Kooi, Sebastian Ehlert, Stephanie Lanius, K.J.H. Giesbertz, Amir Karton, Deniz Gunceler, Megan Stanley, Wessel Bruinsma, Lin Huang, Xinran wei, Jose Garrido Torres, Abylay Katbashev, Rodrigo Chavez Zavaleta, Bálint Máté, Sékou-Oumar Kaba, Roberto Sordillo, Yingrong Chen, David B. Williams-Young, Christopher Bishop, Jan Hermann, Rianne van den Berg, Paola Gori-Giorgi June 2025 Video Access Access Project
Publication Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space Sebastian Ehlert, Jan Hermann, Thijs Vogels, Victor Garcia Satorras, Stephanie Lanius, Marwin Segler, Derk Kooi, Kenji Takeda, Chin-Wei Huang, Giulia Luise, Rianne van den Berg, Paola Gori-Giorgi, Amir Karton June 2025 Video Access Project
Publication Token-Importance Guided Direct Preference Optimization Ning Yang, Hai Lin, Yibo Liu, Baoliang Tian, Guoqing Liu, Haijun Zhang ICLR 2026 | May 2025
