Johannes T. Margraf

Atomic and Molecular Physics, and Optics · 2016–2023

A researcher in the Science corpus: 3 papers; trusts 2 researchers and is trusted by 2 researchers here, as inferred from the citation graph.

Subfields

• Atomic and Molecular Physics, and Optics — 30 citations into it
• Physical and Theoretical Chemistry — 13 citations into it

Whom Johannes T. Margraf trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. Stefan Grimme
2. Yingkai Zhang

Who trusts Johannes T. Margraf overall

1. Yi Liao

Papers from Johannes T. Margraf's perspective

Ordered by how strongly the researchers Johannes T. Margraf trusts endorse each paper. Same corpus, a different order for every researcher.

1. Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective
2. Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
3. Generalized neural-network representation of high-dimensional potential-energy surfaces.
4. Directional Message Passing for Molecular Graphs (International Conference on Learning Representations)
5. Comment on “Generalized Gradient Approximation Made Simple”
6. QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
7. A practicable real-space measure and visualization of static electron-correlation effects.
8. PyTorch: An Imperative Style, High-Performance Deep Learning Library
9. ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
10. UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction

Their papers

• Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules (2020) — 430 citations
• A foundation model for atomistic materials chemistry. (2023) — 653 citations
• Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks (2016) — 422 citations