Janosh Riebesell

  Selected Publications Sort by datetitleauthorfirst ↓

1. A Foundational Potential Energy Surface Dataset for Materials

   A. Kaplan, ..., J. Riebesell, ..., S. Ong — 10.48550/arXiv.2503.04070 — 2025-3

2. Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning

   B. Deng, ..., J. Riebesell, ..., G. Ceder — http://arxiv.org/abs/2405.07105 — 2024-5

3. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

   M. Evans, ..., J. Riebesell, ..., R. Armiento — 10.48550/arXiv.2402.00572 — 2024-2

4. LLaMP: Large Language Model Made Powerful for High-fidelity Materials Knowledge Retrieval and Distillation

   Y. Chiang, C. Chou, J. Riebesell — arxiv.org/abs/2401.17244 — 2024-1

5. Pushing the Pareto front of band gap and permittivity: ML-guided search for dielectric materials

   J. Riebesell, T. Surta, ..., A. Lee — arxiv.org/abs/2401.05848v1 — 2024-1

6. Jobflow: Computational Workflows Made Simple

   A. Rosen, ..., J. Riebesell, ..., A. Ganose — 10.21105/joss.05995 — 2024-1

7. A foundation model for atomistic materials chemistry

   J. Riebesell, I. Batatia, ..., G. Csányi — arxiv.org/abs/2401.00096v1 — 2023-12

8. CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

   B. Deng, ..., J. Riebesell, ..., G. Ceder — 10.1038/s42256-023-00716-3 — 2023-9

9. Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions

   J. Riebesell, R. Goodall, ..., K. Persson — 10.48550/arXiv.2308.14920 — 2023-8

10. Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms

    M. Horton, ..., J. Riebesell, ..., K. Persson — 10.48550/arXiv.2302.06147 — 2023-2

  Open Source Sort by commitsstarstitle ↓

• pymatgen 1637 ⭐ 1048 commits Python, Cython

  One of the largest and most popular open source materials analysis codes that defines classes for structures, molecules, slabs, etc. and interfaces seamlessly with various other materials codes. It also powers the Materials Project.

• Matbench Discovery 153 ⭐ 456 commits Python, TypeScript, Svelte

  Benchmark for machine learning energy models simulating a real-world materials discovery campaign.

• pymatviz 223 ⭐ 407 commits Python, Svelte, CSS

  A toolkit for visualizations in materials informatics to complement pymatgen.

• atomate2 217 ⭐ 379 commits Python, Jupyter Notebook, Shell

  atomate2 is a library of computational materials science workflows used by the Materials Project and beyond. It supports multiple DFT codes and downstream analysis tools. Recently, we added machine learning potential-powered structure relaxation workflows.

• MultiSelect 302 ⭐ 278 commits TypeScript, Svelte, CSS

  Keyboard-friendly, accessible and customizable multi-select web component.

• Scientific Diagrams 300 ⭐ 250 commits Typst, TeX, Svelte

  Typst and TikZ diagrams of concepts in physics/chemistry/ML.

• Aviary 55 ⭐ 237 commits Python

  Compositional, structural and coarse-grained structural ML energy model implementations (Roost, Wren, CGCNN, Wrenformer) with a consistent API.

• Elementari 152 ⭐ 219 commits TypeScript, Svelte, CSS

  A library of Svelte components for building interactive web apps with performant chemistry visualizations like periodic tables, Bohr atoms, nuclei, heatmaps, scatter plots.

• CHGNet 303 ⭐ 196 commits Python, C, Cython

  Pretrained universal neural network potential for charge-informed atomistic modeling published on the Sep 2023 cover of NMI.

• jobflow 103 ⭐ 136 commits Python, TeX

  jobflow is a library for writing computational workflows. It provides the plumbing underlying atomate2 and was adopted by several other workflow libraries.

• Tensorboard Reducer 73 ⭐ 83 commits Python, TeX

  Reduce multiple PyTorch TensorBoard runs to new events/CSV/JSON. Good for model ensembles.

• MatCalc 87 ⭐ 77 commits Python, Jupyter Notebook

  A Python library for calculating materials properties from ML force field potential energy surfaces.

• Normalizing Flows 1523 ⭐ 74 commits Python

  Curated list of resources for learning and using normalizing flows, a powerful tool in ML for modeling probability distributions.

• MLIP PES softening 20 ⭐ 61 commits Python, CSS, Svelte

  Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning

• TorchSim 222 ⭐ 27 commits Python

  Torch-native, batchable, atomistic simulation.

• Dielectrics 10 ⭐ 27 commits HTML, Python, TeX

  Pushing the Pareto front of band gap and permittivity with ML-guided dielectrics discovery incl. experimental synthesis.

• MACE Foundations 22 commits message, documentation_url, status

  Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

• MatPES 35 ⭐ Jupyter Notebook, Python, CSS

  A foundational DFT potential energy dataset for materials covering 89 elements and emphasizing data diversity and quality (at PBE and r2SCAN level).

  Education

• PhD Student University of Cambridge

  Thesis title: Can machine learning accelerate high-throughput searches for novel functional materials?

• MPhil in Scientific Computing University of Cambridge

  Thesis title: Probabilistic Data-Driven Discovery of Thermoelectric Materials

• MSc in Physics ITP Heidelberg

  Thesis title: Functional Renormalization Group Analytically Continued to Finite Temperatures

• BSc in Physics Hamburg University

  Thesis title: van der Waals Corrections for Density Functional Theory - DFT+D2 applied to Graphene-hBN-Heterostructures

  Awards

• Studienstiftung des deutschen Volkes

  Full scholarship for outstanding students (German Academic Scholarship Foundation) 2015 - 2023

  Volunteer Work

• Studenten bilden Schüler Board member and head of IT

  Non-profit student initiative that connects University student volunteers with children from underprivileged families for free tutoring.

• Afara Foundation Board member and head of IT

  A non-profit student association that runs orphanages in Namibia and funds children's education and medical treatment in several African countries.