DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction. - Peter Bjørn Jørgensen; Arghya Bhowmik (CoRR, 2020)

NeuralNEB - Neural Networks can find Reaction Paths Fast. - Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Ole Winther (CoRR, 2022)

Transition1x - a Dataset for Building Generalizable Reactive Machine Learning Potentials. - Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Jonas Busk; Ole Winther (CoRR, 2022)

Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT. - Surajit Nandi; Jonas Busk; Peter Bjørn Jørgensen; Tejs Vegge; Arghya Bhowmik (J. Chem. Inf. Model., 2022)

Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks. - Jonas Busk; Peter Bjørn Jørgensen; Arghya Bhowmik; Mikkel N. Schmidt; Ole Winther; Tejs Vegge (Mach. Learn. Sci. Technol., 2022)

NeuralNEB - neural networks can find reaction paths fast. - Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Peter Bjørn Jørgensen; Ole Winther (Mach. Learn. Sci. Technol., 2022)

Equivariant Graph-Representation-Based Actor-Critic Reinforcement Learning for Nanoparticle Design. - Jonas Elsborg; Arghya Bhowmik (J. Chem. Inf. Model., 2023)

ArtiSAN: navigating the complexity of material structures with deep reinforcement learning. - Jonas Elsborg; Arghya Bhowmik (Mach. Learn. Sci. Technol., 2024)

Graph2Mat: universal graph to matrix conversion for electron density prediction. - Pol Febrer; Peter Bjørn Jørgensen; Miguel Pruneda; Alberto García; Pablo Ordejón; Arghya Bhowmik (Mach. Learn. Sci. Technol., 2025)

ELECTRA: A Symmetry-breaking Cartesian Network for Charge Density Prediction with Floating Orbitals. - Jonas Elsborg; Luca A. Thiede; Alán Aspuru-Guzik; Tejs Vegge; Arghya Bhowmik (CoRR, 2025)

Acoustic Classification of Maritime Vessels using Learnable Filterbanks. - Jonas Elsborg; Tejs Vegge; Arghya Bhowmik (CoRR, 2025)

Kinetic Langevin Diffusion for Crystalline Materials Generation. - François Cornet; Federico Bergamin; Arghya Bhowmik; Juan Maria Garcia Lastra; Jes Frellsen; Mikkel N. Schmidt (CoRR, 2025)