59 citations · 247 across the 12 of their papers we have counts for
5 papers · 1 filter
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
An integrated system built for small-molecule semiconductors via high-throughput approaches
Jianchang Wu, Jiyun Zhang, Manman Hu +16
High-throughput synthesis of solution-processable structurally variable small-molecule semiconductors is both an opportunity and a challenge. A large number of diverse molecules pr…
Accurate GW frontier orbital energies of 134 kilo molecules
Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña +2
The QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as…
Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms
Henrik Schopmans, Patrick Reiser, Pascal Friederich
Machine learning techniques have successfully been used to extract structural information such as the crystal space group from powder X-ray diffractograms. However, training direct…
Connectivity Optimized Nested Graph Networks for Crystal Structures
Robin Ruff, Patrick Reiser, Jan Stühmer +1
Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (…