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Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Journal of cheminformatics, 2021-02, Vol.13 (1), p.12-12, Article 12

2021

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ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

Journal of cheminformatics, 2020-03, Vol.12 (1), p.16-26, Article 16

2020

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Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets

Briefings in bioinformatics, 2021-07, Vol.22 (4)

2021

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Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

Nature communications, 2023-05, Vol.14 (1), p.2585-2585, Article 2585

2023

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Landslide Monitoring along the Dadu River in Sichuan Based on Sentinel-1 Multi-Temporal InSAR

Sensors (Basel, Switzerland), 2023-03, Vol.23 (7), p.3383

2023

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Prognostic and clinicopathological significance of C-reactive protein/albumin ratio (CAR) in patients with gastric cancer: A meta-analysis

PloS one, 2021-04, Vol.16 (4), p.e0250295-e0250295

2021

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Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

Nature machine intelligence, 2021-10, Vol.3 (10), p.914-922

2021

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Glass formation and cluster evolution in the rapidly solidified monatomic metallic liquid Ta under high pressure

Physica A, 2016-12, Vol.463, p.174-181

2016

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Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites

Nature communications, 2024-08, Vol.15 (1), p.7348-20

2024

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microRNA-342-5p and miR-608 inhibit colon cancer tumorigenesis by targeting NAA10

Oncotarget, 2016-01, Vol.7 (3), p.2709-2720

2016

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TB-IECS: an accurate machine learning-based scoring function for virtual screening

Journal of cheminformatics, 2023-07, Vol.15 (1), p.63-63, Article 63

2023

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Exploiting Program Semantics to Place Data in Hybrid Memory

2015 International Conference on Parallel Architecture and Compilation (PACT), 2015, p.163-173

2015

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Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network

Research (Washington), 2022, Vol.2022, p.9873564-9873564

2022

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Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

Research (Washington), 2023, Vol.6, p.0231-0231

2023

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HAP: Hybrid-memory-Aware Partition in shared Last-Level Cache

2014 IEEE 32nd International Conference on Computer Design (ICCD), 2014, p.28-35

2014

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Mining Toxicity Information from Large Amounts of Toxicity Data

Journal of medicinal chemistry, 2021-05, Vol.64 (10), p.6924-6936

2021

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InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein–Ligand Interaction Predictions

Journal of medicinal chemistry, 2021-12, Vol.64 (24), p.18209-18232

2021

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Write-aware random page initialization for non-volatile memory systems

2014 IEEE 32nd International Conference on Computer Design (ICCD), 2014, p.208-215

2014

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Machine Learning Modeling of Gas Utilization Rate in Blast Furnace

JOM (1989), 2022-04, Vol.74 (4), p.1633-1640

2022

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VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2844-2856

2021

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Predictive modelling for contact angle of liquid metals and oxide ceramics by comparing Gaussian process regression with other machine learning methods

Ceramics international, 2022-01, Vol.48 (1), p.665-673

2022

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Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method

Briefings in bioinformatics, 2021-09, Vol.22 (5)

2021

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Featurization strategies for protein–ligand interactions and their applications in scoring function development

Wiley interdisciplinary reviews. Computational molecular science, 2022-03, Vol.12 (2), p.e1567-n/a

2022

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FastStore: A High-Performance RDMA-Enabled Distributed Key-Value Store with Persistent Memory

2023 IEEE 43rd International Conference on Distributed Computing Systems (ICDCS), 2023, p.406-417

2023

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TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A02:01 and Antigen Peptides

Journal of chemical information and modeling, 2024-07, Vol.64 (13), p.5016-5027

2024

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Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets

Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

Landslide Monitoring along the Dadu River in Sichuan Based on Sentinel-1 Multi-Temporal InSAR

Prognostic and clinicopathological significance of C-reactive protein/albumin ratio (CAR) in patients with gastric cancer: A meta-analysis

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

Glass formation and cluster evolution in the rapidly solidified monatomic metallic liquid Ta under high pressure

Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites

microRNA-342-5p and miR-608 inhibit colon cancer tumorigenesis by targeting NAA10

TB-IECS: an accurate machine learning-based scoring function for virtual screening

Exploiting Program Semantics to Place Data in Hybrid Memory

Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network

Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

HAP: Hybrid-memory-Aware Partition in shared Last-Level Cache

Mining Toxicity Information from Large Amounts of Toxicity Data

InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein–Ligand Interaction Predictions

Write-aware random page initialization for non-volatile memory systems

Machine Learning Modeling of Gas Utilization Rate in Blast Furnace

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations

Predictive modelling for contact angle of liquid metals and oxide ceramics by comparing Gaussian process regression with other machine learning methods

Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method

Featurization strategies for protein–ligand interactions and their applications in scoring function development

FastStore: A High-Performance RDMA-Enabled Distributed Key-Value Store with Persistent Memory

TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A02:01 and Antigen Peptides

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