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Graph neural networks for materials science and chemistry

Communications materials, 2022-11, Vol.3 (1), p.93-18, Article 93

2022

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Accurate GW frontier orbital energies of 134 kilo molecules

Scientific data, 2023-09, Vol.10 (1), p.581-581, Article 581

2023

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Electric‐Field‐Controlled Dopant Distribution in Organic Semiconductors

Advanced materials (Weinheim), 2017-08, Vol.29 (30), p.n/a

2017

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Interpretable delta-learning of GW quasiparticle energies from GGA-DFT

Machine learning: science and technology, 2023-09, Vol.4 (3), p.35045

2023

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OligoHydrogelArray (OHA) for Parallelized Solid‐Phase Extraction of Oligonucleotides

Advanced materials interfaces, 2023-07, Vol.10 (21), p.n/a

2023

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JARVIS-Leaderboard: a large scale benchmark of materials design methods

npj computational materials, 2024-05, Vol.10 (1), p.93-17, Article 93

2024

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Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3750-3759

2021

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Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms

Digital discovery, 2023-10, Vol.2 (5), p.1414-1424

2023

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Lattice Metamaterials with Mesoscale Motifs: Exploration of Property Charts by Bayesian Optimization

Advanced engineering materials, 2023-07, Vol.25 (13), p.n/a

2023

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Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

Chemical science (Cambridge), 2021-04, Vol.12 (14), p.532-5314

2021

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Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

Chemical science (Cambridge), 2024-02, Vol.15 (7), p.2518-2527

2024

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Connectivity optimized nested line graph networks for crystal structures

Digital discovery, 2024-03, Vol.3 (3), p.594-61

2024

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Graph neural networks in TensorFlow-Keras with RaggedTensor representation (kgcnn)

Software impacts, 2021-08, Vol.9, p.100095, Article 100095

2021

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Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.3825-3838

2023

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Shallow Silicon Vacancy Centers with Lifetime-Limited Optical Linewidths in Diamond Nanostructures

Nano letters, 2023-12, Vol.23 (23), p.10901-10907

2023

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Proximity-induced chiral quantum light generation in strain-engineered WSe2/NiPS3 heterostructures

Nature materials, 2023-11, Vol.22 (11), p.1311-1316

2023

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Temperature-Dependent Photophysics of Single NV Centers in Diamond

Physical review letters, 2023-08, Vol.131 (8), p.086904-086904, Article 086904

2023

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Dopant Diffusion in Sequentially Doped Poly(3-hexylthiophene) Studied by Infrared and Photoelectron Spectroscopy

Journal of physical chemistry. C, 2018-07, Vol.122 (26), p.14518-14527

2018

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Low temperature photo-physics of single NV centers in diamond

Physical review letters, 2022, Vol.128

2022

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Low-Temperature Photophysics of Single Nitrogen-Vacancy Centers in Diamond

Physical review letters, 2022-04, Vol.128 (17), p.177401-177401, Article 177401

2022

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Synthesis and Characterization of High‐Entropy CrMoNbTaVW Thin Films Using High‐Throughput Methods

Advanced engineering materials, 2023-02, Vol.25 (2), p.n/a

2023

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High‐Throughput Synthesis and Machine Learning Assisted Design of Photodegradable Hydrogels

Small methods, 2023-09, Vol.7 (9), p.e2300553-n/a

2023

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Mapping the phase-separated state in a 2D magnet

Nanoscale, 2024-03, Vol.16 (1), p.532-5312

2024

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Synthesis and Characterization of High‐Entropy CrMoNbTaVW Thin Films Using High‐Throughput Methods

Advanced engineering materials, 2023-02, Vol.25 (2), p.n/a

2023

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Identifying the Origin of Thermal Modulation of Exchange Bias in MnPS 3 /Fe 3 GeTe 2 van der Waals Heterostructures

Advanced materials (Weinheim), 2024-08, Vol.36 (35), p.e2403685

2024

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Graph neural networks for materials science and chemistry

Accurate GW frontier orbital energies of 134 kilo molecules

Electric‐Field‐Controlled Dopant Distribution in Organic Semiconductors

Interpretable delta-learning of GW quasiparticle energies from GGA-DFT

OligoHydrogelArray (OHA) for Parallelized Solid‐Phase Extraction of Oligonucleotides

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning

Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms

Lattice Metamaterials with Mesoscale Motifs: Exploration of Property Charts by Bayesian Optimization

Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

Connectivity optimized nested line graph networks for crystal structures

Graph neural networks in TensorFlow-Keras with RaggedTensor representation (kgcnn)

Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces

Shallow Silicon Vacancy Centers with Lifetime-Limited Optical Linewidths in Diamond Nanostructures

Proximity-induced chiral quantum light generation in strain-engineered WSe2/NiPS3 heterostructures

Temperature-Dependent Photophysics of Single NV Centers in Diamond

Dopant Diffusion in Sequentially Doped Poly(3-hexylthiophene) Studied by Infrared and Photoelectron Spectroscopy

Low temperature photo-physics of single NV centers in diamond

Low-Temperature Photophysics of Single Nitrogen-Vacancy Centers in Diamond

Synthesis and Characterization of High‐Entropy CrMoNbTaVW Thin Films Using High‐Throughput Methods

High‐Throughput Synthesis and Machine Learning Assisted Design of Photodegradable Hydrogels

Mapping the phase-separated state in a 2D magnet

Synthesis and Characterization of High‐Entropy CrMoNbTaVW Thin Films Using High‐Throughput Methods

Identifying the Origin of Thermal Modulation of Exchange Bias in MnPS 3 /Fe 3 GeTe 2 van der Waals Heterostructures

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