Schwaller, Philippe

1. ChemCrow: Augmenting large-language models with chemistry tools
   2023/04/11 by Andres M Bran, Bran, Andres M, Sam Cox +9 · 2 voices · 134 citations
   Materials Science · #Machine Learning in Materials Science #physics.chem-ph #stat.ML
2. Humanity's Last Exam
   2025/01/24 by Long Phan, Alice Gatti, Phan, Long +2240 · 9 voices · 117 citations
   #cs.LG #cs.AI #cs.CL
3. Evaluating Large Language Models in Scientific Discovery
   2025/12/17 by Zhangde Song, Song, Zhangde, Jieyu Lu +109 · 18 voices · 2 citations
   Materials Science · Medicine · Social Sciences · #Machine Learning in Materials Science #Artificial Intelligence in Healthcare and Education #Computational and Text Analysis Methods
4. Are large language models superhuman chemists?
   2024/04/01 by Adrian Mirza, Mirza, Adrian, Nawaf Alampara +69 · 3 voices · 6 citations
   Chemistry · #History and advancements in chemistry #Various Chemistry Research Topics
5. ODEFormer: Symbolic Regression of Dynamical Systems with Transformers
   2023/10/09 by Stéphane d’Ascoli, Sören L. Becker, d'Ascoli, Stéphane +7 · 15 citations
   Physics and Astronomy · Computer Science · #Model Reduction and Neural Networks #Evolutionary Algorithms and Applications #Gaussian Processes and Bayesian Inference
6. Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks
   2020/12/09 by Philippe Schwaller, Schwaller, Philippe, Daniel Probst +11 · 9 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Advanced Text Analysis Techniques #Biomedical Text Mining and Ontologies #Chemical Physics (physics.chem-ph) #Computation and Language (cs.CL) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
7. "Found in Translation": Predicting Outcomes of Complex Organic Chemistry\n Reactions using Neural Sequence-to-Sequence Models
   2017/11/13 by Philippe Schwaller, Théophile Gaudin, Schwaller, Philippe +7 · 5 citations
   Computer Science · Materials Science · #Advanced Text Analysis Techniques #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Topic Modeling
8. Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
   2024/11/20 by Yoel Zimmermann, Zimmermann, Yoel, Adib Bazgir +298 · 3 voices · 6 citations
   Engineering · #Biomedical and Engineering Education
9. GAUCHE: A Library for Gaussian Processes in Chemistry
   2022/12/06 by Griffiths, Ryan-Rhys, Klarner, Leo, Moss, Henry B. +24 · 7 citations
   #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)
10. Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation
    2025/03/11 by Andres M Bran, Theo A Neukomm, Bran, Andres M +7 · 2 voices · 13 citations
    #cs.AI #cond-mat.mtrl-sci
11. 34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
    2025/05/05 by Yoel Zimmermann, Adib Bazgir, Zimmermann, Yoel +74 · 2 voices · 1 citation
    Materials Science · Medicine · Engineering · #Machine Learning in Materials Science #Artificial Intelligence in Healthcare and Education #Biomedical and Engineering Education
12. Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models
    2024/07/16 by Jeff Guo, Philippe Schwaller, Guo, Jeff +1 · 5 citations
    Biochemistry, Genetics and Molecular Biology · Environmental Science · Materials Science · #Biomolecules (q-bio.BM) #Chemical Synthesis and Analysis #Chemistry and Chemical Engineering #FOS: Biological sciences #Machine Learning in Materials Science
13. Transformers and Large Language Models for Chemistry and Drug Discovery
    2023/10/09 by Bran, Andres M, Schwaller, Philippe · 3 citations
    #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)
14. Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
    2024/05/27 by Jeff Guo, Guo, Jeff, Philippe Schwaller +1 · 4 citations
    Biochemistry, Genetics and Molecular Biology · #Advanced biosensing and bioanalysis techniques #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
15. Best Practices for Multi-Fidelity Bayesian Optimization in Materials and Molecular Research
    2024/10/01 by Víctor Sabanza-Gil, Riccardo Barbano, Sabanza-Gil, Víctor +11 · 3 citations
    Materials Science · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
16. LLM-Augmented Chemical Synthesis and Design Decision Programs
    2025/05/11 by Haorui Wang, Wang, Haorui, Jeff Guo +11 · 6 citations
    Materials Science · Computer Science · Environmental Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Chemistry and Chemical Engineering
17. Unassisted Noise Reduction of Chemical Reaction Data Sets
    2021/02/02 by Toniato, Alessandra, Schwaller, Philippe, Cardinale, Antonio +2 · 1 citation
    #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Machine Learning (cs.LG)
18. Tango*: Constrained synthesis planning using chemically informed value functions
    2024/12/04 by D. Armstrong, Zlatko Jončev, Armstrong, Daniel +5 · 3 citations
    Environmental Science · #Chemistry and Chemical Engineering
19. ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models
    2025/05/18 by Mirza, Adrian, Alampara, Nawaf, Ríos-García, Martiño +12 · 3 citations
    #FOS: Computer and information sciences #Machine Learning (cs.LG)
20. Generative Molecular Design with Steerable and Granular Synthesizability Control
    2025/05/13 by Jeff Guo, Víctor Sabanza-Gil, Guo, Jeff +25 · 2 voices · 2 citations
    #q-bio.BM #cs.LG
21. The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
    2025/08/15 by Duan, Chenru, Nandy, Aditya, Pal, Shyam Chand +17 · 4 citations
    #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)