Schwaller, Philippe

38 publications

NeurIPS 2025 ChemPile: A 250 GB Diverse and Curated Dataset for Chemical Foundation Models Adrian Mirza, Nawaf Alampara, Martiño Ríos-García, Mohamed Abdelalim, Jack Butler, Bethany Connolly, Tunca Dogan, Marianna Nezhurina, Bünyamin Şen, Santosh Tirunagari, Mark Worrall, Adamo Young, Philippe Schwaller, Michael Martin Pieler, Kevin Maik Jablonka

ICLRW 2025 Flow-Based Fragment Identification via Contrastive Learning of Binding Site-Specific Latent Representations Rebecca Manuela Neeser, Ilia Igashov, Arne Schneuing, Michael M. Bronstein, Philippe Schwaller, Bruno Correia

ICLRW 2025 GOLLuM: Gaussian Process Optimized LLMs — Reframing LLM Finetuning Through Bayesian Optimization Bojana Ranković, Philippe Schwaller

ICLRW 2025 It Takes Two to Tango: Directly Optimizing for Constrained Synthesizability in Generative Molecular Design Jeff Guo, Philippe Schwaller

ICML 2025 LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang, Jeff Guo, Lingkai Kong, Rampi Ramprasad, Philippe Schwaller, Yuanqi Du, Chao Zhang

ICLRW 2025 LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang, Jeff Guo, Lingkai Kong, Rampi Ramprasad, Philippe Schwaller, Yuanqi Du, Chao Zhang

ICLRW 2025 Large Drug Discovery Model Ilia Igashov, Arne Schneuing, Adrian W. Dobbelstein, Irina Morozova, Rebecca Manuela Neeser, Evgenia Elizarova, Philippe Schwaller, Michael M. Bronstein, Bruno Correia

ICLRW 2025 MatInvent: Reinforcement Learning for 3D Crystal Diffusion Generation Junwu Chen, Jeff Guo, Philippe Schwaller

ICLRW 2025 Revealing Chemical Reasoning in LLMs Through Search on Complex Planning Tasks Andres M Bran, Théo A. Neukomm, Daniel P Armstrong, Zlatko Jončev, Philippe Schwaller

ICLRW 2025 Tango*: Constrained Synthesis Planning Using Chemically Informed Value Functions Daniel P Armstrong, Zlatko Jončev, Jeff Guo, Philippe Schwaller

ICLR 2024 Beam Enumeration: Probabilistic Explainability for Sample Efficient Self-Conditioned Molecular Design Jeff Guo, Philippe Schwaller

NeurIPSW 2024 Best Practices for Multi-Fidelity Bayesian Optimization in Materials and Molecular Research Victor Sabanza Gil, Riccardo Barbano, Daniel Pacheco Gutiérrez, Jeremy Scott Luterbacher, José Miguel Hernández-Lobato, Philippe Schwaller, Loïc Roch

NeurIPSW 2024 ChemLit-QA: A Human Evaluated Dataset for Chemistry RAG Tasks Geemi Wellawatte, Huixuan Guo, Magdalena Lederbauer, Anna Borisova, Matthew Hart, Marta Brucka, Philippe Schwaller

NeurIPSW 2024 Directly Optimizing for Synthesizability in Generative Molecular Design Using Retrosynthesis Models Jeff Guo, Philippe Schwaller

NeurIPSW 2024 Directly Optimizing for Synthesizability in Generative Molecular Design Using Retrosynthesis Models Jeff Guo, Philippe Schwaller

NeurIPSW 2024 Dynamic Beam Enumeration: A Bridge Between Generative Molecular Design and Library Screening Victoire Lang, Jeff Guo, Philippe Schwaller

ICMLW 2024 Knowledge Graph Extraction from Total Synthesis Documents Andres M Bran, Zlatko Jončev, Philippe Schwaller

ICLR 2024 ODEFormer: Symbolic Regression of Dynamical Systems with Transformers Stéphane d'Ascoli, Sören Becker, Philippe Schwaller, Alexander Mathis, Niki Kilbertus

NeurIPSW 2024 Saturn: Sample-Efficient Generative Molecular Design Using Memory Manipulation Jeff Guo, Philippe Schwaller

NeurIPSW 2024 Saturn: Sample-Efficient Generative Molecular Design Using Memory Manipulation Jeff Guo, Philippe Schwaller

NeurIPSW 2024 Scientific Knowledge Graph and Ontology Generation Using Open Large Language Models Alexandru Oarga, Matthew Hart, Andres M Bran, Magdalena Lederbauer, Philippe Schwaller

NeurIPSW 2024 Scientific Knowledge Graph and Ontology Generation Using Open Large Language Models Alexandru Oarga, Matthew Hart, Andres M Bran, Magdalena Lederbauer, Philippe Schwaller

NeurIPSW 2023 AdsGT: Graph Transformer for Predicting Global Minimum Adsorption Energy Junwu Chen, Xu Huang, Cheng Hua, Yulian He, Philippe Schwaller

NeurIPSW 2023 Augmenting Large Language Models with Chemistry Tools Andres M Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew White, Philippe Schwaller

NeurIPSW 2023 Beam Enumeration: Probabilistic Explainability for Sample Efficient Self-Conditioned Molecular Design Jeff Guo, Philippe Schwaller

NeurIPSW 2023 BoChemian: Large Language Model Embeddings for Bayesian Optimization of Chemical Reactions Bojana Ranković, Philippe Schwaller

NeurIPSW 2023 Exploring Organic Syntheses Through Natural Language Andres M Bran, Cheng-Hua Huang, Philippe Schwaller

NeurIPSW 2023 Extracting Human Interpretable Structure-Property Relationships in Chemistry Using XAI and Large Language Models Geemi Wellawatte, Philippe Schwaller

NeurIPSW 2023 FSscore: A Machine Learning-Based Synthetic Feasibility Score Leveraging Human Expertise Rebecca Manuela Neeser, Bruno Correia, Philippe Schwaller

NeurIPS 2023 GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths, Leo Klarner, Henry Moss, Aditya Ravuri, Sang Truong, Yuanqi Du, Samuel Stanton, Gary Tom, Bojana Rankovic, Arian Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Johannes Peter Dürholt, Saudamini Chaurasia, Ji Won Park, Felix Strieth-Kalthoff, Alpha Lee, Bingqing Cheng, Alan Aspuru-Guzik, Philippe Schwaller, Jian Tang

NeurIPSW 2023 Holistic Chemical Evaluation Reveals Pitfalls in Reaction Prediction Models Victor Sabanza Gil, Andres M Bran, Malte Franke, Rémi Schlama, Jeremy S. Luterbacher, Philippe Schwaller

NeurIPSW 2023 Unveiling the Secrets of $^1$H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms Oliver Schilter, Marvin Alberts, Federico Zipoli, Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

NeurIPSW 2023 Unveiling the Secrets of $^1$H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms Oliver Schilter, Marvin Alberts, Federico Zipoli, Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

NeurIPSW 2022 Differential Top-K Learning for Template-Based Single-Step Retrosynthesis Andres M Bran, Philippe Schwaller

ICMLW 2022 GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths, Leo Klarner, Henry Moss, Aditya Ravuri, Sang T. Truong, Bojana Rankovic, Yuanqi Du, Arian Rokkum Jamasb, Julius Schwartz, Austin Tripp, Gregory Kell, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Alpha Lee, Philippe Schwaller, Jian Tang

NeurIPSW 2022 Is GPT-3 All You Need for Machine Learning for Chemistry? Kevin Maik Jablonka, Philippe Schwaller, Berend Smit

NeurIPSW 2021 Human-in-the-Loop for a Disconnection Aware Retrosynthesis Andrea Byekwaso, Philippe Schwaller, Alain C. Vaucher, Alessandra Toniato, Teodoro Laino

NeurIPSW 2021 Identification of Enzymatic Active Sites with Unsupervised Language Modeling Loïc Kwate Dassi, Matteo Manica, Daniel Probst, Philippe Schwaller, Yves Gaetan Nana Teukam, Teodoro Laino