Publications of Johannes Margraf
All genres
Talk (20)
2022
Talk
Margraf, Johannes: ∆-Learning with DFTB: What makes a good baseline?
(Workshop, Multi-Scale Quantum Mechanical Analysis of Condensed Phase Systems: Methods and Applications, Telluride Science Research Center, Telluride, CO, USA, Jul 2022).
Talk
Margraf, Johannes: Science Driven Chemical Machine Learning.
(Seminar, Debye Institute for Nanomaterials Science, Utrecht University, Utrecht, The Netherlands, Nov 2022).
2021
Talk
Margraf, Johannes: Chemical ML Beyond Established Benchmark Datasets.
(Workshop, ELLIS Machine Learning (ML) for Molecule Discovery, Online Event, Dec 2021).
Talk
Margraf, Johannes: Predicting Molecular Properties Through Machine Learned Energy Functionals.
(Discussion Meeting, GdR REST Machine Learning (ML), Online Event, Dec 2021).
Talk
Margraf, Johannes: Integrating Machine Learning and Electronic Structure Theory.
(FHI-Workshop on Current Research Topics at the FHI, Online Event, Jun 2021).
2020
Talk
Margraf, Johannes: Molecular Machine Learning: From Chemical Space to Reaction Space.
(FHI-Workshop on Current Research Topics at the FHI, Online Event, May 2020).
Working Paper (2)
2025
Working Paper
Jakob, Konstantin, Karsten Reuter and Johannes Margraf: Universally Accurate or Specifically Inadequate? Stress-testing General Purpose Machine Learning Interatomic Potentials.
2021
Working Paper
, Johannes Margraf, Karsten Reuter and : Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm.