Population Susceptibility Variation and Its Effect on Contagion Dynamics. - Christopher Rose; Andrew J. Medford; C. Franklin Goldsmith; Tejs Vegge; Joshua Weitz; Andrew A. Peterson (CoRR, 2020)

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems. - Aleksei V. Ivanov; Elvar Örn Jónsson; Tejs Vegge; Hannes Jónsson (Comput. Phys. Commun., 2021)

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)

Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces. - Jonas Busk; Mikkel N. Schmidt; Ole Winther; Tejs Vegge; Peter Bjørn Jørgensen (CoRR, 2023)

MolMiner: Transformer architecture for fragment-based autoregressive generation of molecular stories. - Raul Ortega Ochoa; Tejs Vegge; Jes Frellsen (CoRR, 2024)

Empowering Lab Education: Integrating a Vision-Based Monitoring System with Small-Scale Self-Driving Experiment Platforms. - Junru Ren; Nis Fisker-Bødker; Ronja Güldenring; Jin Hyun Chang; Tejs Vegge; Ole Ravn; Lazaros Nalpantidis (SII, 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)

Autonomous nanoparticle synthesis by design. - Andy S. Anker; Jonas H. Jensen; Miguel González Duque; Rodrigo Moreno; Aleksandra Smolska; Mikkel Juelsholt; Vincent Hardion; Mads R. V. Jorgensen; Andrés Faiña; Jonathan Quinson; Kasper Støy; Tejs Vegge (CoRR, 2025)

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