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Philippe Schwaller

ecole polytechnique federale de lausanne

32H指数
213论文数
7.9K被引数
收录论文 57
发表时间
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Large language models as uncertainty-calibrated optimizers for experimental discovery大型语言模型作为实验发现的不确定性校准优化器
errNature Machine Intelligence
IF23.9
err2026-08-28
err0
errOAAI
errBojana Ranković; Ryan-Rhys Griffiths; Philippe Schwaller
err分享
err收藏
Robust out-of-distribution prediction of Buchwald–Hartwig reactionsBuchwald–Hartwig反应的鲁棒性分布外预测
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
err分享
err收藏
Fine-tuning large language models to generate single-atom catalyst synthesis procedures微调大型语言模型以生成单原子催化剂合成方案
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
err分享
err收藏
Strong Dipole–Dipole Interaction Promotes Electrocatalytic Acetylene Semihydrogenation over Symmetric Organo-Electrocatalysts强偶极–偶极相互作用促进对称有机电催化剂上乙炔半氢化电催化反应
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
err分享
err收藏
Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation大型语言模型中的化学推理解锁了策略感知的合成规划与反应机理阐明
errMatter
IF17.5
err2026-04-25
err0
errOAAI
errAndres M. Bran; Théo A. Neukomm; Daniel Armstrong; Zlatko Jončev; Philippe Schwaller
err分享
err收藏
The rise of generative AI for metal-organic framework design and synthesis生成式AI在金属有机框架设计及合成中的应用兴起
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
err分享
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Ligand-Modulated Release of Copper Active Sites Extends Ethylene Production in CO2 Electroreduction配体调控的铜活性位点释放延长了二氧化碳电还原中的乙烯生产
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
err分享
err收藏
Sample-efficient generative molecular design using memory manipulation使用内存操作的样本高效生成分子设计
errNature Machine Intelligence
IF23.9
err2026-03-17
err0
PREAI
errJeff Guo; Junwu Chen; Anthony GX-Chen; Philippe Schwaller
err分享
err收藏
TANGO: direct optimization of constrained synthesizability for generative molecular designTANGO：用于生成式分子设计的约束合成性直接优化
errNature Computational Science
IF18.3
err2026-03-03
err0
PREAI
errJeff Guo; Philippe Schwaller
err分享
err收藏
Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence利用人工智能提升计算催化与化学反应活性
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
err分享
err收藏
32 examples of LLM applications in materials science and chemistry: towards automation; assistants; agents; and accelerated scientific discovery32个LLM在材料科学与化学中的应用实例：自动化；助手；代理；以及加速科学发现
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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Tango*: Constrained synthesis planning using chemically informed value functionsTango*: 基于化学信息价值函数的约束合成规划
errDigital Discovery
IF5.6
err2025-08-11
err0
errOAAI
errDaniel armstrong; Zlatko Jončev; Jeff Guo; Philippe Schwaller
err分享
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Best practices for multi-fidelity Bayesian optimization in materials and molecular research材料和分子研究中多保真贝叶斯优化的最佳实践
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
err分享
err收藏
Highly parallel optimisation of chemical reactions through automation and machine intelligence通过自动化和机器智能实现化学反应的高度并行优化
errNature Communications
IF15.7
err2025-07-12
err0
errOAAI
errJoshua W. Sin; Siu Lun Chau; Ryan P. Burwood; Kurt Püntener; Raphael Bigler; Philippe Schwaller
err分享
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A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists评估大型语言模型化学知识及推理能力与化学家专业知识的框架
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
err分享
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ChemLit-QA: a human evaluated dataset for chemistry RAG tasksChemLit-QA：一个经过人工评估的化学RAG任务数据集
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
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Human interpretable structure-property relationships in chemistry using explainable machine learning and large language models使用可解释的机器学习和大型语言模型在化学中人类可解释的结构-属性关系
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2025-01-14
err0
errOAAI
errWellawatte, Geemi P.; Schwaller, Philippe
err分享
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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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Directly optimizing for synthesizability in generative molecular design using retrosynthesis models直接使用逆合成模型在生成分子设计中优化可合成性
errCHEMICAL SCIENCE
IF7.4
err2025-01-01
err2
errOAAI
errGuo, Jeff; Schwaller, Philippe
err分享
err收藏
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
err分享
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研究方向

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合作学者
合作期刊
U
Ulrich S. Schubert
H 指数: 138 · 论文数: 2.3K
A
Andrew I. Cooper
H 指数: 134 · 论文数: 834
J
Javier Pérez‐Ramírez
H 指数: 129 · 论文数: 847
S
Shengqian Ma
H 指数: 126 · 论文数: 645
A
Aron Walsh
H 指数: 126 · 论文数: 987
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