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Philippe Schwaller

ecole polytechnique federale de lausanne

32H-index
213Paper Count
7.9KCitation Count
Published Papers 57
Publication Date
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Large language models as uncertainty-calibrated optimizers for experimental discovery
errNature Machine Intelligence
IF23.9
err2026-08-28
err0
errOAAI
errBojana Ranković; Ryan-Rhys Griffiths; Philippe Schwaller
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Robust out-of-distribution prediction of Buchwald–Hartwig reactions
errNature Computational Science
IF18.3
err2026-08-10
err0
errOAAI
errPaulo Neves; Bo Hao; Santeri Aikonen; Justin B. Diccianni; Jörg K. Wegner; Philippe Schwaller; Iulia I. Strambeanu
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errSave
Fine-tuning large language models to generate single-atom catalyst synthesis procedures
errCommunications Chemistry
IF6.2
err2026-06-19
err0
errOAAI
errManu Suvarna; Matteo Manica; Fillipo Ficarra; Andres M. Bran; Andrea Ruiz-Ferrando; Magdalena Lederbauer; Philippe Schwaller; Javier Pérez-Ramírez; Teodoro Laino
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errSave
Strong Dipole–Dipole Interaction Promotes Electrocatalytic Acetylene Semihydrogenation over Symmetric Organo-Electrocatalysts
errJournal of the American Chemical Society
IF15.6
err2026-05-23
err0
PREAI
errRui Bai; Junwu Chen; Jin Lin; Wenxiu Ma; Jiaxin He; Chang Liu; Shangqi Zhou; Philippe Schwaller; Menglei Yuan; Jian Zhang
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errSave
Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation
errMatter
IF17.5
err2026-04-25
err0
errOAAI
errAndres M. Bran; Théo A. Neukomm; Daniel Armstrong; Zlatko Jončev; Philippe Schwaller
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errSave
The rise of generative AI for metal-organic framework design and synthesis
errMatter
IF17.5
err2026-03-30
err0
errOAAI
errChenru Duan; Aditya Nandy; Shyam Chand Pal; Xin Yang; Wenhao Gao; Yuanqi Du; Hendrik Kraß; Yeonghun Kang; Varinia Bernales; Zuyang Ye; Tristan Pyle; Ray Yang; Zeqi Gu; Philippe Schwaller; Shengqian Ma; Shijing Sun; Alán Aspuru-Guzik; Seyed Mohamad Moosavi; Robert Wexler; Zhiling Zheng
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errSave
Ligand-Modulated Release of Copper Active Sites Extends Ethylene Production in CO2 Electroreduction
errJournal of the American Chemical Society
IF15.6
err2026-03-19
err0
errOAAI
errJari Leemans; Edvin Fako; Ludovic Zaza; Moritz Tritschler; Junwu Chen; Philippe Schwaller; Raffaella Buonsanti
errShare
errSave
Sample-efficient generative molecular design using memory manipulation
errNature Machine Intelligence
IF23.9
err2026-03-17
err0
PREAI
errJeff Guo; Junwu Chen; Anthony GX-Chen; Philippe Schwaller
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errSave
TANGO: direct optimization of constrained synthesizability for generative molecular design
errNature Computational Science
IF18.3
err2026-03-03
err0
PREAI
errJeff Guo; Philippe Schwaller
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errSave
Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence
errJournal of the American Chemical Society
IF15.6
err2026-02-20
err0
PREAI
errKonstantinos D. Vogiatzis; Clémence Corminboeuf; Ainara Nova; Kjell Jorner; Johannes Kästner; Markus Meuwly; Philippe Schwaller; Victor Böttcher; Maria Drosou; Edvin Fako; Hannes Hoppe; Zarko Ivkovic; Nestor Iwanojko; Dimitrios A. Pantazis; Stefan P. Schmid; Kalman Szenes; Auguste Tetenoire; Markus Reiher
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errSave
32 examples of LLM applications in materials science and chemistry: towards automation; assistants; agents; and accelerated scientific discovery
errMachine Learning: Science and Technology
IF0
err2025-09-29
err0
errOAAI
errYoel Zimmermann; Adib Bazgir; Alexander Al-Feghali; Mehrad Ansari; Joshua Bocarsly; L Catherine Brinson; Yuan Chiang; Defne Circi; Min-Hsueh Chiu; Nathan Daelman; Matthew L Evans; Abhijeet S Gangan; Janine George; Hassan Harb; Ghazal Khalighinejad; Sartaaj Takrim Khan; Sascha Klawohn; Magdalena Lederbauer; Soroush Mahjoubi; Bernadette Mohr; Seyed Mohamad Moosavi; Aakash Naik; Aleyna Beste Ozhan; Dieter Plessers; Aritra Roy; Fabian Schöppach; Philippe Schwaller; Carla Terboven; Katharina Ueltzen; Yue Wu; Shang Zhu; Jan Janssen; Calvin Li; Ian Foster; Ben Blaiszik
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errSave
Tango*: Constrained synthesis planning using chemically informed value functions
errDigital Discovery
IF5.6
err2025-08-11
err0
errOAAI
errDaniel armstrong; Zlatko Jončev; Jeff Guo; Philippe Schwaller
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errSave
Best practices for multi-fidelity Bayesian optimization in materials and molecular research
errNature Computational Science
IF18.3
err2025-07-23
err0
errOAAI
errVíctor Sabanza-Gil; Riccardo Barbano; Daniel Pacheco Gutiérrez; Jeremy S. Luterbacher; José Miguel Hernández-Lobato; Philippe Schwaller; Loïc Roch
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errSave
Highly parallel optimisation of chemical reactions through automation and machine intelligence
errNature Communications
IF15.7
err2025-07-12
err0
errOAAI
errJoshua W. Sin; Siu Lun Chau; Ryan P. Burwood; Kurt Püntener; Raphael Bigler; Philippe Schwaller
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errSave
A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
errNATURE CHEMISTRY
IF20.2
err2025-05-20
err0
errOAAI
errMirza, Adrian; Alampara, Nawaf; Kunchapu, Sreekanth; Rios-Garcia, Martino; Emoekabu, Benedict; Krishnan, Aswanth; Gupta, Tanya; Schilling-Wilhelmi, Mara; Okereke, Macjonathan; Aneesh, Anagha; Asgari, Mehrdad; Eberhardt, Juliane; Elahi, Amir Mohammad; Elbeheiry, Hani M.; Gil, Maria Victoria; Glaubitz, Christina; Greiner, Maximilian; Holick, Caroline T.; Hoffmann, Tim; Ibrahim, Abdelrahman; Klepsch, Lea C.; Koester, Yannik; Kreth, Fabian Alexander; Meyer, Jakob; Miret, Santiago; Peschel, Jan Matthias; Ringleb, Michael; Roesner, Nicole C.; Schreiber, Johanna; Schubert, Ulrich S.; Stafast, Leanne M.; Wonanke, A. D. Dinga; Pieler, Michael; Schwaller, Philippe; Jablonka, Kevin Maik
errShare
errSave
ChemLit-QA: a human evaluated dataset for chemistry RAG tasks
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2025-04-10
err0
errOAAI
errWellawatte, Geemi P.; Guo, Huixuan; Lederbauer, Magdalena; Borisova, Anna; Hart, Matthew; Brucka, Marta; Schwaller, Philippe
errShare
errSave
Human interpretable structure-property relationships in chemistry using explainable machine learning and large language models
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2025-01-14
err0
errOAAI
errWellawatte, Geemi P.; Schwaller, Philippe
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errSave
Discovering synthesis targets: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2025-01-01
err0
PREAI
errAnker, Andy S.; Aspuru-Guzik, Alan; Bechtel, Tim; Bigi, Filippo; Briling, Ksenia R.; Das, Basita; David, Nicholas; Day, Graeme M.; Deringer, Volker L.; Dyer, Matthew; Eardley-Brunt, Annabel; Evans, Matthew L.; Evans, Rob; Franklin, Barnabas A.; Ganose, Alex M.; George, Janine; Goulding, Mark; Hickey, Niamh; James, Gillian; Kalikadien, Adarsh V.; Kapil, Venkat; Kulik, Heather J.; Kumar, Vishank; Kuttner, Christian; Lam, Erwin; Lederbauer, Magdalena; Lou, Yuchen; Martin, Jennie; Bran, Andres Marulanda; Mathea, Miriam; Pickard, Chris J.; Ruscic, Branko; Ryder, Matthew R.; Gil, Victor Sabanza; Schwaller, Philippe; Segler, Marwin H. S.; Sun, Wenhao; Tanovic, Sara; Treyde, Wojtek; Walsh, Aron; Wu, Ruiqi
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errSave
Directly optimizing for synthesizability in generative molecular design using retrosynthesis models
errCHEMICAL SCIENCE
IF7.4
err2025-01-01
err2
errOAAI
errGuo, Jeff; Schwaller, Philippe
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errSave
Discovering trends in big data: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2025-01-01
err0
PREAI
errAlbornoz, Ricardo Valencia; Antypov, Dmytro; Blanke, Gerd; Borges Jr, Itamar; Bran, Andres Marulanda; Cheung, Joshua; Collins, Christopher M.; David, Nicholas; Day, Graeme M.; Deringer, Volker L.; Draxl, Claudia; Eardley-Brunt, Annabel; Evans, Matthew L.; Fairlamb, Ian; Fieseler, Kate; Franklin, Barnabas A.; George, Janine; Grundy, Joanna; Johal, Jay; Kalikadien, Adarsh V.; Kapil, Venkat; Kotopanov, Lyubomir; Kumar, Vishank; Kuttner, Christian; Lederbauer, Magdalena; Ojeda-Porras, Andrea Carolina; Pang, Jiayun; Parkes, Michael; Pemberton, Miles; Ruscic, Branko; Ryder, Matthew R.; Sakaushi, Ken; Saleh, Gabriele; Savoie, Brett M.; Schwaller, Philippe; Skjelstad, Bastian Bjerkem; Sun, Wenhao; Taniguchi, Takuya; Taylor, Christopher R.; Torrisi, Steven; Vishnoi, Shubham; Walsh, Aron; Wu, Ruiqi
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Research Directions

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Co-authors
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S
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