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Philippe Schwaller

ecole polytechnique federale de lausanne

32H-index
212Paper Count
7.9KCitation Count
Published Papers 56
Publication Date
Robust out-of-distribution prediction of Buchwald–Hartwig reactions
err2026-08-10
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errOAAI
errPaulo Neves; Bo Hao; Santeri Aikonen; Justin B. Diccianni; Jörg K. Wegner; Philippe Schwaller; Iulia I. Strambeanu
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Fine-tuning large language models to generate single-atom catalyst synthesis procedures
err2026-06-19
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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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Strong Dipole–Dipole Interaction Promotes Electrocatalytic Acetylene Semihydrogenation over Symmetric Organo-Electrocatalysts
err2026-05-23
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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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Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation
errMatter
IF17.5
err2026-04-25
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errOAAI
errAndres M. Bran; Théo A. Neukomm; Daniel Armstrong; Zlatko Jončev; Philippe Schwaller
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The rise of generative AI for metal-organic framework design and synthesis
errMatter
IF17.5
err2026-03-30
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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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Ligand-Modulated Release of Copper Active Sites Extends Ethylene Production in CO2 Electroreduction
err2026-03-19
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errOAAI
errJari Leemans; Edvin Fako; Ludovic Zaza; Moritz Tritschler; Junwu Chen; Philippe Schwaller; Raffaella Buonsanti
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Sample-efficient generative molecular design using memory manipulation
err2026-03-17
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PREAI
errJeff Guo; Junwu Chen; Anthony GX-Chen; Philippe Schwaller
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Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence
err2026-02-20
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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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32 examples of LLM applications in materials science and chemistry: towards automation; assistants; agents; and accelerated scientific discovery
err2025-09-29
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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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Tango*: Constrained synthesis planning using chemically informed value functions
err2025-08-11
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errOAAI
errDaniel armstrong; Zlatko Jončev; Jeff Guo; Philippe Schwaller
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Best practices for multi-fidelity Bayesian optimization in materials and molecular research
err2025-07-23
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errOAAI
errVíctor Sabanza-Gil; Riccardo Barbano; Daniel Pacheco Gutiérrez; Jeremy S. Luterbacher; José Miguel Hernández-Lobato; Philippe Schwaller; Loïc Roch
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Highly parallel optimisation of chemical reactions through automation and machine intelligence
err2025-07-12
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errOAAI
errJoshua W. Sin; Siu Lun Chau; Ryan P. Burwood; Kurt Püntener; Raphael Bigler; Philippe Schwaller
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A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
err2025-05-20
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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
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ChemLit-QA: a human evaluated dataset for chemistry RAG tasks
err2025-04-10
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errOAAI
errWellawatte, Geemi P.; Guo, Huixuan; Lederbauer, Magdalena; Borisova, Anna; Hart, Matthew; Brucka, Marta; Schwaller, Philippe
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Discovering synthesis targets: general discussion
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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Discovering trends in big data: general discussion
err2025-01-01
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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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Discovering structure-property correlations: general discussion
err2025-01-01
err0
PREAI
errAnker, Andy S.; Aspuru-Guzik, Alan; Ben Mahmoud, Chiheb; Bennett, Sophie; Briling, Ksenia R.; Changiarath, Arya; Chong, Sanggyu; Collins, Christopher M.; Cooper, Andrew I.; Crusius, Daniel; Darmawan, Kevion K.; Das, Basita; David, Nicholas; Day, Graeme M.; Deringer, Volker L.; Duarte, Fernanda; Eardley-Brunt, Annabel; Evans, Matthew L.; Evans, Rob; Fairlamb, Ian; Franklin, Barnabas A.; Frey, Jeremy; Ganose, Alex M.; Goulding, Mark; Hafizi, Roohollah; Hakkennes, Matthijs; Hickey, Niamh; James, Gillian; Jelfs, Kim E.; Kalikadien, Adarsh V.; Kapil, Venkat; Koczor-Benda, Zsuzsanna; Krammer, Ferdinand; Kulik, Heather J.; Kumar, Vishank; Kuttner, Christian; Lam, Erwin; Lou, Yuchen; Mante, Eltjo; Martin, Jennie; Mroz, Austin M.; Nematiaram, Tahereh; Pare, Charles W. P.; Patra, Sarbani; Proudfoot, James; Ruscic, Branko; Ryder, Matthew R.; Sakaushi, Ken; Sassmannshausen, Joerg; Savoie, Brett M.; Schneider, Nadine; Schwaller, Philippe; Skjelstad, Bastian Bjerkem; Sun, Wenhao; Szczypinski, Filip T.; Torrisi, Steven; Ueltzen, Katharina; Vishnoi, Shubham; Walsh, Aron; Wang, Xinwei; Wilson, Chloe; Wu, Ruiqi; Zeitler, Jakob
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