CrystalGAN: Learning to Discover Crystallographic Structures with Generative Adversarial Networks. - Asma Nouira; Nataliya Sokolovska; Jean-Claude Crivello (AAAI Spring Symposium: Combining Machine Learning with Knowledge Engineering, 2019)

A Principled Approach to Analyze Expressiveness and Accuracy of Graph Neural Networks. - Asma Atamna; Nataliya Sokolovska; Jean-Claude Crivello (IDA, 2020)

Supervised deep learning prediction of the formation enthalpy of the full set of configurations in complex phases: the σ-phase as an example. - Jean-Claude Crivello; Nataliya Sokolovska; Jean-Marc Joubert (CoRR, 2020)

Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells. - Arsen Sultanov; Jean-Claude Crivello; Tabea Rebafka; Nataliya Sokolovska (J. Chem. Inf. Model., 2023)