ML Anthology

Igashov, Ilia

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
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
AAAI 2022 6DCNN with Roto-Translational Convolution Filters for Volumetric Data Processing Dmitrii Zhemchuzhnikov, Ilia Igashov, Sergei Grudinin
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
NeurIPSW 2022 Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design Ilia Igashov, Hannes Stärk, Clement Vignac, Victor Garcia Satorras, Pascal Frossard, Max Welling, Michael M. Bronstein, Bruno Correia