Machine learning and big data provide crucial insight for future biomaterials discovery and research

Machine learning as a tool to design glasses with controlled dissolution for healthcare applications

(2020) Taihao Han et al.   Acta Biomaterialia

DeeplyTough: Learning Structural Comparison of Protein Binding Sites

(2020) Martin Simonovsky et al.   Journal of Chemical Information and Modeling

Machine Learning for Materials Scientists: An introductory guide towards best practices

(2020) Anthony Yu-Tung Wang et al.   CHEMISTRY OF MATERIALS

Boosting the arsenal against COVID-19 through computational drug repurposing

(2020) Gennaro Ciliberto et al.   DRUG DISCOVERY TODAY

The Effect of Training and Testing Process on Machine Learning in Biomedical Datasets

(2020) Muhammed Kürşad Uçar et al.   MATHEMATICAL PROBLEMS IN ENGINEERING

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Reaching the End-Game for GWAS: Machine Learning Approaches for the Prioritization of Complex Disease Loci

(2020) Hannah L. Nicholls et al.   Frontiers in Genetics

Discovery of high-entropy ceramics via machine learning

(2020) Kevin Kaufmann et al.   npj Computational Materials

Predicting Crystallization Tendency of Polymers Using Multifidelity Information Fusion and Machine Learning

(2020) Shruti Venkatram et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Hybrid Deep Clustering Approach for Robust Cell Type Profiling Using Single-cell RNA-seq Data

(2020) Suhas Srinivasan et al.   RNA

Improving the Accuracy of Predicted Human Pharmacokinetics: Lessons Learned from the AstraZeneca Drug Pipeline Over Two Decades

(2020) Michael Davies et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Integrating Deep Supervised, Self-Supervised and Unsupervised Learning for Single-Cell RNA-seq Clustering and Annotation

(2020) Liang Chen et al.   Genes

Machine learning metrology of cell confinement in melt electrowritten three-dimensional biomaterial substrates

(2019) Filippos Tourlomousis et al.   Microsystems & Nanoengineering

Machine Learning SNP Based Prediction for Precision Medicine

(2019) Daniel Sik Wai Ho et al.   Frontiers in Genetics

Association Between HLA Genotype and Cutaneous Adverse Reactions to Antiepileptic Drugs Among Epilepsy Patients in Northwest China

(2019) Xu Wang et al.   Frontiers in Neurology

Machine learning assisted design of high entropy alloys with desired property

(2019) Cheng Wen et al.   ACTA MATERIALIA

A predicting model for properties of steel using the industrial big data based on machine learning

(2019) Shun Guo et al.   COMPUTATIONAL MATERIALS SCIENCE

Benefits and limitations of genome-wide association studies

(2019) Vivian Tam et al.   NATURE REVIEWS GENETICS

Optimal machine learning models for robust materials classification using ToF-SIMS data

(2019) Robert M.T. Madiona et al.   APPLIED SURFACE SCIENCE

Machine learning recommends affordable new Ti alloy with bone-like modulus

(2019) Chun-Te Wu et al.   Materials Today

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

Classification of Micro-Damage in Piezoelectric Ceramics Using Machine Learning of Ultrasound Signals

(2019) Gaurav Tripathi et al.   SENSORS

Accelerated Search for BaTiO 3 ‐Based Ceramics with Large Energy Storage at Low Fields Using Machine Learning and Experimental Design

(2019) Ruihao Yuan et al.   Advanced Science

Predicting Materials Properties with Little Data Using Shotgun Transfer Learning

(2019) Hironao Yamada et al.   ACS Central Science

Dataset’s chemical diversity limits the generalizability of machine learning predictions

(2019) Marta Glavatskikh et al.   Journal of Cheminformatics

Phase prediction in high entropy alloys with a rational selection of materials descriptors and machine learning models

(2019) Yan Zhang et al.   ACTA MATERIALIA

Autoencoder-based cluster ensembles for single-cell RNA-seq data analysis

(2019) Thomas A. Geddes et al.   BMC BIOINFORMATICS

Deep Learning for Chest Radiography in the Emergency Department

(2019) Felipe Munera et al.   RADIOLOGY

A machine-learning approach to predicting and understanding the properties of amorphous metallic alloys

(2019) Jie Xiong et al.   MATERIALS & DESIGN

Determining influential descriptors for polymer chain conformation based on empirical force-fields and molecular dynamics simulations

(2018) Ruimin Ma et al.   CHEMICAL PHYSICS LETTERS

CA method with machine learning for simulating the grain and pore growth of aluminum alloys

(2018) Yuanyuan Hu et al.   COMPUTATIONAL MATERIALS SCIENCE

Statistical and machine learning approaches to predicting protein–ligand interactions

(2018) Lucy J Colwell   CURRENT OPINION IN STRUCTURAL BIOLOGY

Machine learning in chemoinformatics and drug discovery

(2018) Yu-Chen Lo et al.   DRUG DISCOVERY TODAY

Sparse QSAR modelling methods for therapeutic and regenerative medicine

(2018) David A. Winkler   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Materials informatics

(2018) Seeram Ramakrishna et al.   JOURNAL OF INTELLIGENT MANUFACTURING

Toward Effective Utilization of Methane: Machine Learning Prediction of Adsorption Energies on Metal Alloys

(2018) Takashi Toyao et al.   Journal of Physical Chemistry C

Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions

(2018) Chiho Kim et al.   Journal of Physical Chemistry C

A multitask clustering approach for single-cell RNA-seq analysis in Recessive Dystrophic Epidermolysis Bullosa

(2018) Huanan Zhang et al.   PLoS Computational Biology

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

(2018) Aditya Nandy et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

stk : A python toolkit for supramolecular assembly

(2018) Lukas Turcani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Metallic Metal–Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations

(2018) Yuping He et al.   Journal of Physical Chemistry Letters

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Bioinspired hierarchical composite design using machine learning: simulation, additive manufacturing, and experiment

(2018) Grace X. Gu et al.   Materials Horizons

Finding tendencies in streaming data using Big Data frequent itemset mining

(2018) Carlos Fernandez-Basso et al.   KNOWLEDGE-BASED SYSTEMS

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Prediction of Drug–Target Binding Kinetics by Comparative Binding Energy Analysis

(2018) Gaurav K. Ganotra et al.   ACS Medicinal Chemistry Letters

NanoMine schema: An extensible data representation for polymer nanocomposites

(2018) He Zhao et al.   APL Materials

Quasi-QSAR for predicting the cell viability of human lung and skin cells exposed to different metal oxide nanomaterials

(2018) Jang-Sik Choi et al.   CHEMOSPHERE

Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships

(2017) Jon Paul Janet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond

(2017) Arun Mannodi-Kanakkithodi et al.   Materials Today

How Not To Drown in Data: A Guide for Biomaterial Engineers

(2017) Aliaksei S. Vasilevich et al.   TRENDS IN BIOTECHNOLOGY

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks

(2017) Seiji Kajita et al.   Scientific Reports

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A review of the applications of data mining and machine learning for the prediction of biomedical properties of nanoparticles

(2016) David E. Jones et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

Descriptors and their selection methods in QSAR analysis: paradigm for drug design

(2016) Danishuddin et al.   DRUG DISCOVERY TODAY

Informatics Infrastructure for the Materials Genome Initiative

(2016) Alden Dima et al.   JOM

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

(2016) Anubhav Jain et al.   JOURNAL OF MATERIALS RESEARCH

Prediction of polymer properties using infinite chain descriptors (ICD) and machine learning: Toward optimized dielectric polymeric materials

(2016) K. Wu et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

A polymer dataset for accelerated property prediction and design

(2016) Tran Doan Huan et al.   Scientific Data

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Materials Informatics: The Materials “Gene” and Big Data

(2015) Krishna Rajan   Annual Review of Materials Research

Computational structure characterization tools for the era of material informatics

(2015) Lev Sarkisov et al.   CHEMICAL ENGINEERING SCIENCE

Machine learning applications in genetics and genomics

(2015) Maxwell W. Libbrecht et al.   NATURE REVIEWS GENETICS

Choosing Feature Selection and Learning Algorithms in QSAR

(2014) Martin Eklund et al.   Journal of Chemical Information and Modeling

Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: Hints from nano-QSAR studies

(2014) Agnieszka Gajewicz et al.   Nanotoxicology

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

Genetic counselors and the future of clinical genomics

(2014) Barbara Bernhardt   Genome Medicine

Data mining and knowledge discovery in materials science and engineering: A polymer nanocomposites case study

(2013) O. AbuOmar et al.   ADVANCED ENGINEERING INFORMATICS

Molecular Recognition and Ligand Association

(2013) Riccardo Baron et al.   Annual Review of Physical Chemistry

Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular compounds

(2013) Cristina Ventura et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Computational drug discovery

(2012) Si-sheng Ou-Yang et al.   ACTA PHARMACOLOGICA SINICA

Unsupervised machine-learning method for improving the performance of ambulatory fall-detection systems

(2012) Mitchell Yuwono et al.   Biomedical Engineering Online

Feature Selection Methods in QSAR Studies

(2012) Mohammad Goodarzi et al.   JOURNAL OF AOAC INTERNATIONAL

MQSPR modeling in materials informatics: a way to shorten design cycles?

(2012) N. Sukumar et al.   JOURNAL OF MATERIALS SCIENCE

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

Bioinformatics for Human Genetics: Promises and Challenges

(2011) Annika Lindblom et al.   HUMAN MUTATION

Development of machine learning models of β-cyclodextrin and sulfobutylether-β-cyclodextrin complexation free energies

(2011) Alexei Merzlikine et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

(2011) Tomasz Puzyn et al.   Nature Nanotechnology

Computational Methods for the Development of Polymeric Biomaterials

(2010) Aurora D. Costache et al.   ADVANCED ENGINEERING MATERIALS

Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods

(2010) Kyaw Zeyar Myint et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach

(2010) Shivani Agarwal et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Biopython: freely available Python tools for computational molecular biology and bioinformatics

(2009) P. J. A. Cock et al.   BIOINFORMATICS

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Functional Ceramic Materials Database:  An Online Resource for Materials Research

(2008) D. J. Scott et al.   Journal of Chemical Information and Modeling