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Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

Physical review materials, 2019-06, Vol.3 (6), Article 063801

2019

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Gram Matrices of Mixed-State Ensembles

International journal of theoretical physics, 2021-09, Vol.60 (9), p.3211-3224

2021

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Mechanism of the Intramolecular Hexadehydro-Diels–Alder Reaction

Journal of organic chemistry, 2015-12, Vol.80 (23), p.11744-11754

2015

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Novel inorganic crystal structures predicted using autonomous simulation agents

Scientific data, 2022-06, Vol.9 (1), p.302-302, Article 302

2022

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Temperature-dependent THz vibrational spectra of clenbuterol hydrochloride

Science China. Physics, mechanics & astronomy, 2013-04, Vol.56 (4), p.713-717

2013

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Materials cartography: A forward-looking perspective on materials representation and devising better maps

APL machine learning, 2023-06, Vol.1 (2), p.020901-020901-11

2023

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GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems

Journal of open source software, 2023-08, Vol.8 (88), p.5476

2023

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Quantumness of ensemble via coherence of Gram matrix

Europhysics letters, 2021-05, Vol.134 (3), p.30003

2021

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A Universal Framework for Featurization of Atomistic Systems

The journal of physical chemistry letters, 2022-09, Vol.13 (34), p.7911-7919

2022

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An electrochemical series for materials

Proceedings of the National Academy of Sciences - PNAS, 2024-09, Vol.121 (38)

2024

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Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

Chemphyschem, 2024-05, Vol.25 (10), p.e202300688-n/a

2024

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Cover Feature: Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces (ChemPhysChem 10/2024)

Chemphyschem, 2024-05, Vol.25 (10), p.n/a

2024

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Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

Physical review materials, 2019-06, Vol.3 (6)

2019

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Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase PfA‐M1

ChemMedChem, 2018-12, Vol.13 (23), p.2504-2513

2018

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Generation of AMBER force field parameters for zinc centres of M1 and M17 family aminopeptidases

Journal of biomolecular structure & dynamics, 2018-07, Vol.36 (10), p.2595-2604

2018

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Cover Feature: Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase PfA‐M1 (ChemMedChem 23/2018)

ChemMedChem, 2018-12, Vol.13 (23), p.2465-2465

2018

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Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase Pf A‐M1

ChemMedChem, 2018-12, Vol.13 (23), p.2504-2513

2018

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Cover Feature: Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase Pf A‐M1 (ChemMedChem 23/2018)

ChemMedChem, 2018-12, Vol.13 (23), p.2465-2465

2018

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AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification

Journal of open source software, 2023-07, Vol.8 (87), p.5035

2023

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Efficient hydrolysis of corncob residue through cellulolytic enzymes from Trichoderma strain G26 and l-lactic acid preparation with the hydrolysate

Bioresource technology, 2015-10, Vol.193, p.331-336

2015

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Analysis of the Influence of Pipe Diameter on the Heat Extraction Performance of Deep Borehole Heat Exchanger at Different Depths

2024 3rd International Conference on Energy and Electrical Power Systems (ICEEPS), 2024, p.382-387

2024

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ElectroLens: Understanding Atomistic Simulations through Spatially-Resolved Visualization of High-Dimensional Features

2019 IEEE Visualization Conference (VIS), 2019, p.196-200

2019

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MOF: creating an educational game on nanotechnology through simulation-driven optimization

Proceedings of the 9th International Conference on Motion in Games, 2016, p.39-48

2016

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Source Characteristics of the Shallow 2019 Ms 6.0 Changning, China, Earthquake Sequence in the Salt Mining Area

Seismological research letters, 2022-09, Vol.93 (5), p.2599-2611

2022

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Geophysical Evidence of the Collisional Suture Zone in the Prydz Bay, East Antarctica

Geophysical research letters, 2024-01, Vol.51 (2), p.n/a

2024

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Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

Gram Matrices of Mixed-State Ensembles

Mechanism of the Intramolecular Hexadehydro-Diels–Alder Reaction

Novel inorganic crystal structures predicted using autonomous simulation agents

Temperature-dependent THz vibrational spectra of clenbuterol hydrochloride

Materials cartography: A forward-looking perspective on materials representation and devising better maps

GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems

Quantumness of ensemble via coherence of Gram matrix

A Universal Framework for Featurization of Atomistic Systems

An electrochemical series for materials

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

Cover Feature: Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces (ChemPhysChem 10/2024)

Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase PfA‐M1

Generation of AMBER force field parameters for zinc centres of M1 and M17 family aminopeptidases

Cover Feature: Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase PfA‐M1 (ChemMedChem 23/2018)

Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase Pf A‐M1

Cover Feature: Mapping the Pathway and Dynamics of Bestatin Inhibition of the Plasmodium falciparum M1 Aminopeptidase Pf A‐M1 (ChemMedChem 23/2018)

AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification

Efficient hydrolysis of corncob residue through cellulolytic enzymes from Trichoderma strain G26 and l-lactic acid preparation with the hydrolysate

Analysis of the Influence of Pipe Diameter on the Heat Extraction Performance of Deep Borehole Heat Exchanger at Different Depths

ElectroLens: Understanding Atomistic Simulations through Spatially-Resolved Visualization of High-Dimensional Features

MOF: creating an educational game on nanotechnology through simulation-driven optimization

Source Characteristics of the Shallow 2019 Ms 6.0 Changning, China, Earthquake Sequence in the Salt Mining Area

Geophysical Evidence of the Collisional Suture Zone in the Prydz Bay, East Antarctica

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