Arne Schneuing

I am a postdoctoral researcher at EPFL in Lausanne, Switzerland, where my work sits at the intersection of generative models, geometric deep learning, and the design of biomolecular interactions. I recently completed my PhD in computational biology at EPFL, supervised by Prof. Bruno Correia (EPFL) and Prof. Michael Bronstein (University of Oxford).

Prior to my doctoral studies, I completed MSc degrees in electrical engineering from RWTH Aachen and in systems, control and robotics from KTH Stockholm. I have previously interned at Siemens Healthineers and Microsoft Research AI for Science.

Selected publications

Papers

• Multi-domain Distribution Learning for De Novo Drug Design
  Arne Schneuing^*, Ilia Igashov^*, Adrian W. Dobbelstein, Thomas Castiglione, Michael Bronstein, Bruno Correia · International Conference on Learning Representations, 2025
  📄 Paper 💻 Code
• Targeting protein-ligand neosurfaces with a generalizable deep learning tool
  Anthony Marchand^*, Stephen Buckley^*, Arne Schneuing^*, Martin Pacesa, Maddalena Elia, Pablo Gainza, Evgenia Elizarova, Rebecca M. Neeser, Pao-Wan Lee, Luc Reymond, Yangyang Miao, Leo Scheller, Sandrine Georgeon, Joseph Schmidt, Philippe Schwaller, Sebastian J. Maerkl, Michael Bronstein, Bruno E. Correia · Nature, 2025
  📄 Paper 💻 Code
• Scalable emulation of protein equilibrium ensembles with generative deep learning
  Sarah Lewis^*, Tim Hempel^*, José Jiménez-Luna^*, Michael Gastegger^*, Yu Xie^*, Andrew Y K Foong^*, Victor García Satorras^*, Osama Abdin^*, Bastiaan S Veeling^*, Iryna Zaporozhets, Yaoyi Chen, Soojung Yang, Adam E Foster, Arne Schneuing, Jigyasa Nigam, Federico Barbero, Vincent Stimper, Andrew Campbell, Jason Yim, Marten Lienen, Yu Shi, Shuxin Zheng, Hannes Schulz, Usman Munir, Roberto Sordillo, Ryota Tomioka, Cecilia Clementi, Frank Noé · Science, 2025
  📄 Paper 💻 Code
• Synflownet: Design of diverse and novel molecules with synthesis constraints
  Miruna Cretu, Charles Harris, Ilia Igashov, Arne Schneuing, Marwin Segler, Bruno Correia, Julien Roy, Emmanuel Bengio, Pietro Liò · International Conference on Learning Representations, 2025
  Spotlight paper
  📄 Paper 💻 Code
• Structure-based drug design with equivariant diffusion models
  Arne Schneuing^*, Charles Harris^*, Yuanqi Du^*, Kieran Didi, Arian Jamasb, Ilia Igashov, Weitao Du, Carla Gomes, Tom Blundell, Pietro Liò, Max Welling, Michael Bronstein, Bruno Correia · Nature Computational Science, 2024
  📄 Paper 💻 Code
• Equivariant 3D-conditional diffusion model for molecular linker design
  Ilia Igashov, Hannes Stärk, Clément Vignac, Arne Schneuing, Victor Garcia Satorras, Pascal Frossard, Max Welling, Michael Bronstein, Bruno Correia · Nature Machine Intelligence, 2024
  📄 Paper 💻 Code
• RetroBridge: Modeling Retrosynthesis with Markov Bridges
  lia Igashov^*, Arne Schneuing^*, Marwin Segler, Michael Bronstein, Bruno Correia · International Conference on Learning Representations, 2024
  Spotlight paper
  📄 Paper 💻 Code
• A new age in protein design empowered by deep learning
  Hamed Khakzad^*, Ilia Igashov^*, Arne Schneuing^*, Casper Goverde, Michael Bronstein, Bruno Correia · Cell Systems, 2023
  📄 Paper
• Selection of glucose metabolism models with an observer error metric
  Berno JE Misgeld, Arne Schneuing, Steffen Leonhardt · 10th IFAC Symposium on Biological and Medical Systems, 2018
  Best Paper Award
  📄 Paper

For a complete list, see my Google Scholar profile.

News

Recent talks and other activities

• May 2026

  Talk "Opportunities and Challenges of Generative Models for Structure-based Drug Discovery"

  Hi! Paris symposium on Generative AI for Biochemistry and Health · Paris, France
• Feb 2025

  Co-organizer of the AI & the Molecular World track

  Applied Machine Learning Days · Lausanne, Switzerland
• Feb 2025

  Talk "Targeting protein-ligand neosurfaces with a generalizable deep learning tool" → Recording

  Starkly Speaking Reading Group · Virtual
• Mar 2024

  Co-organizer of the AI & the Molecular World track

  Applied Machine Learning Days · Lausanne, Switzerland
• Mar 2024

  Talk "RetroBridge: Modeling Retrosynthesis with Markov Bridges"

  ELLIS ML4Molecules workshop · Virtual
• Nov 2023

  Co-organizer of Learning on Graphs (LoG) Conference meetup in Lausanne

  Lausanne, Switzerland