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Persistent homology analysis of protein structure, flexibility, and folding

International journal for numerical methods in biomedical engineering, 2014-08, Vol.30 (8), p.814-844

2014

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Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance

Journal of chemical information and modeling, 2022-01, Vol.62 (2), p.412-422

2022

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Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

PLoS computational biology, 2018-01, Vol.14 (1), p.e1005929

2018

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TopP–S: Persistent homology‐based multi‐task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility

Journal of computational chemistry, 2018-07, Vol.39 (20), p.1444-1454

2018

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Multidimensional persistence in biomolecular data

Journal of computational chemistry, 2015-07, Vol.36 (20), p.1502-1520

2015

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Mutations Strengthened SARS-CoV-2 Infectivity

Journal of molecular biology, 2020-09, Vol.432 (19), p.5212-5226

2020

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Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies

Chemical science (Cambridge), 2021-05, Vol.12 (2), p.6929-6948

2021

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Algebraic graph-assisted bidirectional transformers for molecular property prediction

Nature communications, 2021-06, Vol.12 (1), p.3521-9, Article 3521

2021

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Omicron BA.2 (B.1.1.529.2): High Potential for Becoming the Next Dominant Variant

The journal of physical chemistry letters, 2022-05, Vol.13 (17), p.3840-3849

2022

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Integration of element specific persistent homology and machine learning for protein‐ligand binding affinity prediction

International journal for numerical methods in biomedical engineering, 2018-02, Vol.34 (2), p.n/a

2018

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TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions

PLoS computational biology, 2017-07, Vol.13 (7), p.e1005690-e1005690

2017

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AGL-Score: Algebraic Graph Learning Score for Protein–Ligand Binding Scoring, Ranking, Docking, and Screening

Journal of chemical information and modeling, 2019-07, Vol.59 (7), p.3291-3304

2019

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Mechanisms of SARS-CoV‑2 Evolution Revealing Vaccine-Resistant Mutations in Europe and America

The journal of physical chemistry letters, 2021-12, Vol.12 (49), p.11850-11857

2021

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Vaccine-escape and fast-growing mutations in the United Kingdom, the United States, Singapore, Spain, India, and other COVID-19-devastated countries

Genomics (San Diego, Calif.), 2021-07, Vol.113 (4), p.2158-2170

2021

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Improvements to the APBS biomolecular solvation software suite

Protein science, 2018-01, Vol.27 (1), p.112-128

2018

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Persistent spectral graph

International journal for numerical methods in biomedical engineering, 2020-09, Vol.36 (9), p.e3376-n/a

2020

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Analysis and prediction of protein folding energy changes upon mutation by element specific persistent homology

Bioinformatics, 2017-11, Vol.33 (22), p.3549

2017

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A review of mathematical representations of biomolecular data

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (8), p.4343-4367

2020

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Quantitative Toxicity Prediction Using Topology Based Multitask Deep Neural Networks

Journal of chemical information and modeling, 2018-02, Vol.58 (2), p.520-531

2018

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DG‐GL: Differential geometry‐based geometric learning of molecular datasets

International journal for numerical methods in biomedical engineering, 2019-03, Vol.35 (3), p.e3179-n/a

2019

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Mutations on COVID-19 diagnostic targets

Genomics (San Diego, Calif.), 2020-11, Vol.112 (6), p.5204-5213

2020

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Repositioning of 8565 Existing Drugs for COVID-19

The journal of physical chemistry letters, 2020-07, Vol.11 (13), p.5373-5382

2020

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Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges

Journal of computer-aided molecular design, 2019-01, Vol.33 (1), p.71-82

2019

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Hydrothermal Synthesis of Monolithic Co3Se4 Nanowire Electrodes for Oxygen Evolution and Overall Water Splitting with High Efficiency and Extraordinary Catalytic Stability

Advanced energy materials, 2017-09, Vol.7 (17), p.n/a

2017

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GGL-Tox: Geometric Graph Learning for Toxicity Prediction

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1691-1700

2021

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Persistent homology analysis of protein structure, flexibility, and folding

Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance

Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

TopP–S: Persistent homology‐based multi‐task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility

Multidimensional persistence in biomolecular data

Mutations Strengthened SARS-CoV-2 Infectivity

Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies

Algebraic graph-assisted bidirectional transformers for molecular property prediction

Omicron BA.2 (B.1.1.529.2): High Potential for Becoming the Next Dominant Variant

Integration of element specific persistent homology and machine learning for protein‐ligand binding affinity prediction

TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions

AGL-Score: Algebraic Graph Learning Score for Protein–Ligand Binding Scoring, Ranking, Docking, and Screening

Mechanisms of SARS-CoV‑2 Evolution Revealing Vaccine-Resistant Mutations in Europe and America

Vaccine-escape and fast-growing mutations in the United Kingdom, the United States, Singapore, Spain, India, and other COVID-19-devastated countries

Improvements to the APBS biomolecular solvation software suite

Persistent spectral graph

Analysis and prediction of protein folding energy changes upon mutation by element specific persistent homology

A review of mathematical representations of biomolecular data

Quantitative Toxicity Prediction Using Topology Based Multitask Deep Neural Networks

DG‐GL: Differential geometry‐based geometric learning of molecular datasets

Mutations on COVID-19 diagnostic targets

Repositioning of 8565 Existing Drugs for COVID-19

Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges

Hydrothermal Synthesis of Monolithic Co3Se4 Nanowire Electrodes for Oxygen Evolution and Overall Water Splitting with High Efficiency and Extraordinary Catalytic Stability

GGL-Tox: Geometric Graph Learning for Toxicity Prediction

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