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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

PloS one, 2019-08, Vol.14 (8), p.e0220113

2019

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NaCl-saturated brines are thermodynamically moderate, rather than extreme, microbial habitats

FEMS microbiology reviews, 2018-09, Vol.42 (5), p.672-693

2018

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Interdependence of Internal Tide and Lee Wave Generation at Abyssal Hills: Global Calculations

Journal of physical oceanography, 2020-03, Vol.50 (3), p.655-677

Shakespeare, Callum J.

2020

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3‑D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.4518-4535

2020

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Yeast epigenetics: the inheritance of histone modification states

Bioscience reports, 2019-05, Vol.39 (5)

2019

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Importance of Background Vorticity Effect and Doppler Shift in Defining Near‐Inertial Internal Waves

Geophysical research letters, 2022-11, Vol.49 (22), p.n/a

2022

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Lipid21: Complex Lipid Membrane Simulations with AMBER

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1726-1736

2022

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Fluid-mediated partial alteration in monazite: the role of coupled dissolution–reprecipitation in element redistribution and mass transfer

Contributions to mineralogy and petrology, 2011-08, Vol.162 (2), p.329-348

2011

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Cell-type-specific genome editing with a microRNA-responsive CRISPR-Cas9 switch

Nucleic acids research, 2017-07, Vol.45 (13), p.e118

2017

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Pollination by nocturnal Lepidoptera, and the effects of light pollution: a review

Ecological entomology, 2015-06, Vol.40 (3), p.187-198

2015

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Timeliness of diagnosis and treatment: the challenge of childhood cancers

British journal of cancer, 2021-12, Vol.125 (12), p.1612-1620

2021

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Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

Journal of the American Chemical Society, 2017-01, Vol.139 (1), p.442-452

2017

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Magnetic and superconducting phase diagrams and transition temperatures predicted using text mining and machine learning

npj computational materials, 2020-03, Vol.6 (1), Article 18

2020

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Replacement of Less-Preferred Dipolar Aprotic and Ethereal Solvents in Synthetic Organic Chemistry with More Sustainable Alternatives

Chemical reviews, 2022-03, Vol.122 (6), p.6749-6794

2022

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The dark side of street lighting: impacts on moths and evidence for the disruption of nocturnal pollen transport

Global change biology, 2017-02, Vol.23 (2), p.697-707

2017

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Inverse Design of Materials That Exhibit the Magnetocaloric Effect by Text-Mining of the Scientific Literature and Generative Deep Learning

Chemistry of materials, 2021-09, Vol.33 (18), p.7217-7231

2021

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Cutaneous paraneoplastic presentation of underlying gallbladder malignancy

ANZ journal of surgery, 2024-05, Vol.94 (5), p.956-957

2024

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Probing the evolution, ecology and physiology of marine protists using transcriptomics

Nature reviews. Microbiology, 2017-01, Vol.15 (1), p.6-20

2017

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Electronic properties of GaAs, InAs and InP nanowires studied by terahertz spectroscopy

Nanotechnology, 2013-05, Vol.24 (21), p.214006-214006

2013

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Adapting Drug Approval Pathways for Bacteriophage-Based Therapeutics

Frontiers in microbiology, 2016-08, Vol.7, p.1209-1209

2016

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Revealing Molecular Determinants of hERG Blocker and Activator Binding

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.192-203

2020

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Curved Density Fronts: Cyclogeostrophic Adjustment and Frontogenesis

Journal of physical oceanography, 2016-10, Vol.46 (10), p.3193-3207

Shakespeare, Callum J.

2016

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Cu/Al2O3 catalysts modified with Pd for selective acetylene hydrogenation

Journal of catalysis, 2014-11, Vol.319, p.127-135

2014

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Climate-induced phenology shifts linked to range expansions in species with multiple reproductive cycles per year

Nature communications, 2019-10, Vol.10 (1), p.4455-10, Article 4455

2019

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Wolbachia wAlbB inhibit dengue and Zika infection in the mosquito Aedes aegypti with an Australian background

PLoS neglected tropical diseases, 2022-10, Vol.16 (10), p.e0010786-e0010786

2022

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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

NaCl-saturated brines are thermodynamically moderate, rather than extreme, microbial habitats

Interdependence of Internal Tide and Lee Wave Generation at Abyssal Hills: Global Calculations

3‑D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning

Yeast epigenetics: the inheritance of histone modification states

Importance of Background Vorticity Effect and Doppler Shift in Defining Near‐Inertial Internal Waves

Lipid21: Complex Lipid Membrane Simulations with AMBER

Fluid-mediated partial alteration in monazite: the role of coupled dissolution–reprecipitation in element redistribution and mass transfer

Cell-type-specific genome editing with a microRNA-responsive CRISPR-Cas9 switch

Pollination by nocturnal Lepidoptera, and the effects of light pollution: a review

Timeliness of diagnosis and treatment: the challenge of childhood cancers

Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

Magnetic and superconducting phase diagrams and transition temperatures predicted using text mining and machine learning

Replacement of Less-Preferred Dipolar Aprotic and Ethereal Solvents in Synthetic Organic Chemistry with More Sustainable Alternatives

The dark side of street lighting: impacts on moths and evidence for the disruption of nocturnal pollen transport

Inverse Design of Materials That Exhibit the Magnetocaloric Effect by Text-Mining of the Scientific Literature and Generative Deep Learning

Cutaneous paraneoplastic presentation of underlying gallbladder malignancy

Probing the evolution, ecology and physiology of marine protists using transcriptomics

Electronic properties of GaAs, InAs and InP nanowires studied by terahertz spectroscopy

Adapting Drug Approval Pathways for Bacteriophage-Based Therapeutics

Revealing Molecular Determinants of hERG Blocker and Activator Binding

Curved Density Fronts: Cyclogeostrophic Adjustment and Frontogenesis

Cu/Al2O3 catalysts modified with Pd for selective acetylene hydrogenation

Climate-induced phenology shifts linked to range expansions in species with multiple reproductive cycles per year

Wolbachia wAlbB inhibit dengue and Zika infection in the mosquito Aedes aegypti with an Australian background

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