VoroCNN: deep convolutional neural network built on 3D Voronoi tessellation of protein structures. - Ilia Igashov; Kliment Olechnovic; Maria Kadukova; Ceslovas Venclovas; Sergei Grudinin (Bioinform., 2021)

Spherical convolutions on molecular graphs for protein model quality assessment. - Ilia Igashov; Nikita Pavlichenko; Sergei Grudinin (Mach. Learn. Sci. Technol., 2021)

6DCNN with Roto-Translational Convolution Filters for Volumetric Data Processing. - Dmitrii Zhemchuzhnikov; Ilia Igashov; Sergei Grudinin (AAAI, 2022)

The First Learning on Graphs Conference: Preface. - Bastian Rieck; Razvan Pascanu; Yuanqi Du; Hannes Stärk; Derek Lim; Chaitanya K. Joshi; Andreea Deac; Iulia Duta; Joshua Robinson 001; Gabriele Corso; Leonardo Cotta; Yanqiao Zhu 001; et al. (LoG, 2022)

Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design. - Ilia Igashov; Hannes Stärk; Clément Vignac; Victor Garcia Satorras; Pascal Frossard; Max Welling; Michael M. Bronstein; Bruno E. Correia (CoRR, 2022)

Structure-based Drug Design with Equivariant Diffusion Models. - Arne Schneuing; Yuanqi Du; Charles Harris; Arian R. Jamasb; Ilia Igashov; Weitao Du; Tom L. Blundell; Pietro Lió; Carla Gomes 001; Max Welling; Michael M. Bronstein; Bruno E. Correia (CoRR, 2022)

The Second Learning on Graphs Conference: Preface. - Soledad Villar; Benjamin Paul Chamberlain; Yuanqi Du; Hannes Stärk; Chaitanya K. Joshi; Andreea Deac; Iulia Duta; Joshua Robinson 001; Yanqiao Zhu 001; Kexin Huang; Michelle M. Li; Sofia Bourhim; et al. (LoG, 2023)

RetroBridge: Modeling Retrosynthesis with Markov Bridges. - Ilia Igashov; Arne Schneuing; Marwin H. S. Segler; Michael M. Bronstein; Bruno E. Correia (ICLR, 2024)

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 M. Bronstein; Bruno E. Correia (Nat. Mac. Intell., 2024)

Structure-based drug design with equivariant diffusion models. - Arne Schneuing; Charles Harris; Yuanqi Du; Kieran Didi; Arian Rokkum Jamasb; Ilia Igashov; Weitao Du; Carla P. Gomes; Tom L. Blundell; Pietro Lio; Max Welling; Michael M. Bronstein; et al. (Nat. Comput. Sci., 2024)

SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints. - Miruna T. Cretu; Charles Harris; Ilia Igashov; Arne Schneuing; Marwin H. S. Segler; Bruno E. Correia; Julien Roy; Emmanuel Bengio; Pietro Lio (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)