PS
Philippe Schwaller
cs.LGcs.AIphysics.chem-phcond-mat.mtrl-sciq-bio.BMcs.CLMachine learningstat.MLChemistrycs.CE
On Valency
published · living versionsW_59p4nfks·v1 · currentpublished
Steerable Single-step Retrosynthesis with Electron-pushing Discrete Flow Matching and Feynman-Kac Steering
with Octavian Susanu, Nguyen Xuan-Vu
1 version
W_36dddyj6·v1published
W_qjnbn88u·v1published
Preprints & journals
116 papers in the corpus · 2016–2026RXNMapper-v2: updated validation and evaluation on expanded chemical space.42899099 · Grandjean, Yves, Raffaud, Sacha, Westerlund, Annie M et al.2026 · 0 citationsDigital discovery. 2026
Dynamic language model representations for multi-objective reaction optimisation2609.11790v1 · Joshua W. Sin, David Ming Segura, Bojana Rankovi'c et al.2026 · 0 citationsarXivon Valency
Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation2608.27429v2 · Nguyen Xuan-Vu, Octavian Susanu, Daniel Armstrong et al.2026 · 0 citationsarXiv
Agentic AI in Process Analytical Technology: LLM Assistants for Chemometric Workflows10.26434/chemrxiv.15007499/v1 · Jan G. Rittig, Luise F. Kaven, Philippe Schwaller2026 · 0 citationsChemRxiv
Oscillatory Chemical Networks in Silicon Nanofluidic Chips for Ultra-Low-Power Computing10.26434/chemrxiv.15007505/v1 · Sandro Agostini, Jacqueline Figueiredo da Silva, Philippe Nicollier et al.2026 · 0 citationsChemRxiv
Robust out-of-distribution prediction of Buchwald-Hartwig reactions.42575946 · Neves, Paulo, Hao, Bo, Aikonen, Santeri et al.2026 · 2 citationsNature computational science. 2026;6(9):1015-1023
Strategy-first synthesis planning for complex natural products2608.07454v1 · Daniel Armstrong, Xuan-Vu Nguyen, Octavian Susanu et al.2026 · 0 citationsarXiv
Bi-semantic Chemical Embedder for Joint Representation Learning of SMILES and Natural Language2608.03855v2 · David Ming Segura, Jeremy Goumaz, Joshua W. Sin et al.2026 · 0 citationsarXiv
Sample Efficient Generative Optimization for Molecular Design2607.12488v1 · Sarina Kopf, Cristina Nevado, Philippe Schwaller2026 · 0 citationsarXiv
Agentic generation of verifiable rules for deterministic, self-expanding reaction classification2607.01061v3 · Daniel Armstrong, Maarten Dobbelaere, Valentas Olikauskas et al.2026 · 0 citationsarXiv
Fine-tuning large language models to generate single-atom catalyst synthesis procedures.42321385 · Suvarna, Manu, Manica, Matteo, Ficarra, Fillipo et al.2026 · 0 citationsCommunications chemistry. 2026;9(1)
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces2606.19152v1 · Zongmin Zhang, Yuyang Lou, Bowen Zhang et al.2026 · 0 citationsarXiv
From Microcurrents to Macrodynamics: Harnessing Mixed Potentials for Large, Tunable Acceleration of Belousov-Zhabotinsky Oscillations.42275389 · Agostini, Sandro, Schwaller, Philippe, Pérez-Mercader, Juan et al.2026 · 1 citationJournal of the American Chemical Society. 2026;148(24):24984-24995
On the Covalent Fields of Molecule-Surface Interactions2606.08619v1 · Edvin Fako, Philippe Schwaller2026 · 0 citationsarXiv
Strong Dipole-Dipole Interaction Promotes Electrocatalytic Acetylene Semihydrogenation over Symmetric Organo-Electrocatalysts.42176281 · Bai, Rui, Chen, Junwu, Lin, Jin et al.2026 · 1 citationJournal of the American Chemical Society. 2026;148(22):22942-22948
Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields2605.22990v1 · R'emi Schlama, Philippe Schwaller2026 · 0 citationsarXiv
Lessons Learned from Multi-Year Operation of a Cloud-Hosted Commercial Robot Driven by Domain-Specific Language Models10.26434/chemrxiv.15002359/v1 · Matteo Manica, Alain C. Vaucher, Carlo Baldassari et al.2026 · 0 citationsChemRxiv
Ligand-Modulated Release of Copper Active Sites Extends Ethylene Production in CO2 Electroreduction.41856163 · Leemans, Jari, Fako, Edvin, Zaza, Ludovic et al.2026 · 14 citationsJournal of the American Chemical Society. 2026;148(12):13118-13127
TANGO: direct optimization of constrained synthesizability for generative molecular design.41776358 · Guo, Jeff, Schwaller, Philippe2026 · 5 citationsNature computational science. 2026;6(3):260-270
Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence.41719472 · Vogiatzis, Konstantinos D, Corminboeuf, Clémence, Nova, Ainara et al.2026 · 13 citationsJournal of the American Chemical Society. 2026;148(9):9143-9155
Sample-efficient generative molecular design using memory manipulation.42871027 · Guo, Jeff, Chen, Junwu, Gx-Chen, Anthony et al.2026 · 4 citationsNature machine intelligence. 2026;8(3):449-460
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents2512.21782v2 · Yuanqi Du, Botao Yu, Tianyu Liu et al.2025 · 1 citationarXiv
DynaMate: An Autonomous Agent for Protein-Ligand Molecular Dynamics Simulations2512.10034v1 · Salom'e Guilbert, Cassandra Masschelein, Jeremy Goumaz et al.2025 · 3 citationsarXiv
Teaching Language Models Mechanistic Explainability Through MechSMILES2512.05722v2 · Th'eo A. Neukomm, Zlatko Joncev, Philippe Schwaller2025 · 1 citationarXiv
SynthStrategy: Extracting and Formalizing Latent Strategic Insights from LLMs in Organic Chemistry2512.01507v1 · Daniel Armstrong, Zlatko Joncev, Andres M Bran et al.2025 · 0 citationsarXiv
Accelerating inverse materials design using generative diffusion models with reinforcement learning2511.03112v1 · Junwu Chen, Jeff Guo, Edvin Fako et al.2025 · 2 citationsarXiv
Adaptive experimentation and optimization in organic chemistry.41220841 · Schweidtmann, Artur M, Schwaller, Philippe2025 · 0 citationsBeilstein journal of organic chemistry. 2025;21:2367-2368
LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature2510.26824v2 · Magdalena Lederbauer, Siddharth Betala, Valerie Gentzke et al.2025 · 1 citationarXiv
32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery.41050438 · Zimmermann, Yoel, Bazgir, Adib, Al-Feghali, Alexander et al.2026 · 19 citationsMachine learning: science and technology. 2025;6(3):030701
Flow-Based Fragment Identification via Binding Site-Specific Latent Representations2509.13216v1 · Rebecca Manuela Neeser, Ilia Igashov, Arne Schneuing et al.2025 · 0 citationsarXiv
Swarm Intelligence for Chemical Reaction Optimisation2509.11798v1 · R'emi Schlama, Joshua W. Sin, Ryan P. Burwood et al.2025 · 0 citationsarXiv
Lookup multivariate Kolmogorov-Arnold Networks2509.07103v2 · Sergey Pozdnyakov, Philippe Schwaller2025 · 0 citationsarXiv
Molecular Machine Learning in Chemical Process Design2508.20527v2 · Jan G. Rittig, Manuel Dahmen, Martin Grohe et al.2025 · 5 citationsarXiv
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis2508.13197v1 · Chenru Duan, Aditya Nandy, Shyam Chand Pal et al.2025 · 22 citationsarXiv
Tango*: constrained synthesis planning using chemically informed value functions.40821357 · Armstrong, Daniel, Jončev, Zlatko, Guo, Jeff et al.2025 · 1 citationDigital discovery. 2025;4(9):2570-2578
Highly parallel optimisation of chemical reactions through automation and machine intelligence.40651950 · Sin, Joshua W, Chau, Siu Lun, Burwood, Ryan P et al.2025 · 32 citationsNature communications. 2025;16(1):6464
Best practices for multi-fidelity Bayesian optimization in materials and molecular research.40702272 · Sabanza-Gil, Víctor, Barbano, Riccardo, Pacheco Gutiérrez, Daniel et al.2025 · 31 citationsNature computational science. 2025;5(7):572-581
Position: Intelligent Science Laboratory Requires the Integration of Cognitive and Embodied AI2506.19613v1 · Sha Zhang, Suorong Yang, Tong Xie et al.2025 · 2 citationsarXiv
Bayesian Optimization Hackathon for Chemistry and Materials10.26434/chemrxiv-2025-dzh5z · Sterling Baird, Mehrad Ansari, Zartashia Afzal et al.2025 · 1 citationChemRxiv
Lithium-Mediated Ammonia Electrosynthesis over Orderly Arranged Dipoles Regulated Solid-Electrolyte Interphase.40457509 · Duan, Fangying, Chen, Junwu, Zhang, Mengfei et al.2025 · 31 citationsJournal of the American Chemical Society. 2025;147(28):24317-24325
A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists.40394186 · Mirza, Adrian, Alampara, Nawaf, Kunchapu, Sreekanth et al.2025 · 85 citationsNature chemistry. 2025;17(7):1027-1034
ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models2505.12534v1 · Adrian Mirza, Nawaf Alampara, Martino R'ios-Garc'ia et al.2025 · 2 citationsarXiv
LLM-Augmented Chemical Synthesis and Design Decision Programs2505.07027v2 · Haorui Wang, Jeff Guo, Lingkai Kong et al.2025 · 2 citationsarXiv
34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery2505.03049v2 · Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali et al.2025 · 3 citationsarXiv
A multi-modal transformer for predicting global minimum adsorption energy.40185724 · Chen, Junwu, Huang, Xu, Hua, Cheng et al.2026 · 22 citationsNature communications. 2025;16(1):3232
Directly optimizing for synthesizability in generative molecular design using retrosynthesis models.40123687 · Guo, Jeff, Schwaller, Philippe2025 · 36 citationsChemical science. 2025;16(16):6943-6956
Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation2503.08537v2 · Andres M Bran, Theo A Neukomm, Daniel P Armstrong et al.2025 · 11 citationsarXiv
Predicting Toxicity toward Nitrifiers by Attention-Enhanced Graph Neural Networks and Transfer Learning from Baseline Toxicity.40014371 · Zhang, Kunyang, Schwaller, Philippe, Fenner, Kathrin2025 · 18 citationsEnvironmental science & technology. 2025;59(9):4518-4529
Is This Collection Worth My LLM's Time? Automatically Measuring Information Potential in Text Corpora2502.13691v3 · Tristan Karch, Luca Engel, Philippe Schwaller et al.2025 · 0 citationsarXiv
A Holistic Data-Driven Approach to Synthesis Predictions of Colloidal Nanocrystal Shapes.39916674 · Zaza, Ludovic, Ranković, Bojana, Schwaller, Philippe et al.2025 · 15 citationsJournal of the American Chemical Society. 2025;147(7):6116-6125
Career total: at least 203 works. 116 are in this corpus.Showing the 50 most recent.
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