Output

You can find our publications here.

Codes and Datasets

• Materials Informatics Laboratory Gitlab page
• Bayesian Optimisation Structure Search package
• Bayesian Optimisation Structure Search (BOSS) repository
• BOSS Code Documentation
• Bayesian Inference of Atomistic Structure in Functional Materials
• Atmospheric C10 dataset
• KRR for Atmospheric Molecules
• Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization
• Lignin biorefinery experimental optimization using BOSS
• Spring School on Computational Chemistry 2024
• GeckoQ: Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules
• OE62: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Media and slides

• Question Answering Method to Extract Information from Materials Science Literature, Machine Learning Modalities for Materials Science, May 12-18, 2024, Ljubljana, Slovenia, Presenter: Matilda Sipilä, Watch the recording, View the slides
• Materials Design of Inorganic Crystals with 3D Transformers, Machine Learning Modalities for Materials Science, May 12-18, 2024, Ljubljana, Slovenia, Presenter: Christer Söderholm, Watch the recording, View the slides
• Active learning for data-efficient optimisation of functional materials, 2nd International Symposium on Machine Learning in Quantum Chemistry (SMLQC), 29.11-1.12.2023, Uppsala, SE, Presenter: Milica Todorović, Watch the presentation on YouTube
• Computational materials engineering with active learning, MLQC4Dyn Workshop and School, 5-30.9.2022, Virtual and Paris, FR, Presenter: Milica Todorović, Watch the presentation on YouTube
• Materials-structure Property Mapping with Kernel-Based Methods, Young Researcher’s Workshop on Machine Learning for Materials (ML4M) 2022, 9-13.5.2022, Trieste, IT, Presenter: Milica Todorović, Watch the presentation on YouTube