Schneuing, Arne

11 publications

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 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

ICLR 2025 Multi-Domain Distribution Learning for De Novo Drug Design Arne Schneuing, Ilia Igashov, Adrian W. Dobbelstein, Thomas Castiglione, Michael M. Bronstein, Bruno Correia

ICLR 2025 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 Lio

ICLR 2024 RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov, Arne Schneuing, Marwin Segler, Michael M. Bronstein, Bruno Correia

ICLRW 2024 Towards Structure-Based Drug Design with Protein Flexibility Arne Schneuing, Ilia Igashov, Thomas Castiglione, Michael M. Bronstein, Bruno Correia

ICMLW 2023 Evaluation Metrics for Protein Structure Generation Joshua Southern, Arne Schneuing, Michael M. Bronstein, Bruno Correia

ICLRW 2023 Flexible Small-Molecule Design and Optimization with Equivariant Diffusion Models Charles Harris, Kieran Didi, Arne Schneuing, Yuanqi Du, Arian Rokkum Jamasb, Michael M. Bronstein, Bruno Correia, Pietro Lio, Tom Leon Blundell

NeurIPSW 2023 RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov, Arne Schneuing, Marwin Segler, Michael M. Bronstein, Bruno Correia

NeurIPSW 2023 RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov, Arne Schneuing, Marwin Segler, Michael M. Bronstein, Bruno Correia

ICLRW 2022 Decoding Surface Fingerprints for Protein-Ligand Interactions Ilia Igashov, Arian Rokkum Jamasb, Ahmed Sadek, Freyr Sverrisson, Arne Schneuing, Tom Blundell, Pietro Lio, Michael M. Bronstein, Bruno Correia