Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges

How to explore chemical space using algorithms and automation

(2019) Piotr S. Gromski et al.   Nature Reviews Chemistry

Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design

(2019) Turab Lookman et al.   npj Computational Materials

Deep learning for molecular generation

(2019) Youjun Xu et al.   Future Medicinal Chemistry

Machine learning assisted design of high entropy alloys with desired property

(2019) Cheng Wen et al.   ACTA MATERIALIA

Autonomous Molecular Design: Then and Now

(2019) Tanja Dimitrov et al.   ACS Applied Materials & Interfaces

Solution Processing Dependent Bulk Heterojunction Nanomorphology of P3HT/PCBM Thin Films

(2019) Joydeep Munshi et al.   ACS Applied Materials & Interfaces

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

(2019) Mohammad Atif Faiz Afzal et al.   Journal of Physical Chemistry C

Materials discovery and properties prediction in thermal transport via materials informatics: a mini-review

(2019) Xiao Wan et al.   NANO LETTERS

Challenges and opportunities of polymer design with machine learning and high throughput experimentation

(2019) Jatin N. Kumar et al.   MRS Communications

Advances of machine learning in molecular modeling and simulation

(2019) Mojtaba Haghighatlari et al.   Current Opinion in Chemical Engineering

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

(2019) Xin Yang et al.   CHEMICAL REVIEWS

General Atomic Neighborhood Fingerprint for Machine Learning-Based Methods

(2019) Rohit Batra et al.   Journal of Physical Chemistry C

Effect of polydispersity on the bulk‐heterojunction morphology of P3HT:PCBM solar cells

(2019) Joydeep Munshi et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

A Latent Variable Approach to Gaussian Process Modeling with Qualitative and Quantitative Factors

(2019) Yichi Zhang et al.   TECHNOMETRICS

Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm

(2019) Stephen Wu et al.   npj Computational Materials

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

(2019) Benjamin J. Bucior et al.   CRYSTAL GROWTH & DESIGN

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

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

A Bayesian machine learning approach for drug target identification using diverse data types

(2019) Neel S. Madhukar et al.   Nature Communications

Machine learning–assisted molecular design and efficiency prediction for high-performance organic photovoltaic materials

(2019) Wenbo Sun et al.   Science Advances

Reliable and explainable machine-learning methods for accelerated material discovery

(2019) Bhavya Kailkhura et al.   npj Computational Materials

Identifying interphase properties in polymer nanocomposites using adaptive optimization

(2018) Yixing Wang et al.   COMPOSITES SCIENCE AND TECHNOLOGY

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Leveraging the nugget parameter for efficient Gaussian process modeling

(2018) Ramin Bostanabad et al.   INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING

Reinforced Adversarial Neural Computer for de Novo Molecular Design

(2018) Evgeny Putin et al.   Journal of Chemical Information and Modeling

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

(2018) M. Gastegger et al.   JOURNAL OF CHEMICAL PHYSICS

Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers

(2018) Mohammad Atif Faiz Afzal et al.   JOURNAL OF CHEMICAL PHYSICS

Machine learning-based screening of complex molecules for polymer solar cells

(2018) Peter Bjørn Jørgensen et al.   JOURNAL OF CHEMICAL PHYSICS

Convolutional neural network scoring and minimization in the D3R 2017 community challenge

(2018) Jocelyn Sunseri et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Spectral Density Function Approach for Active Layer Design of Organic Photovoltaic Cells

(2018) Umar Farooq Ghumman et al.   JOURNAL OF MECHANICAL DESIGN

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

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

Computational microstructure characterization and reconstruction: Review of the state-of-the-art techniques

(2018) Ramin Bostanabad et al.   PROGRESS IN MATERIALS SCIENCE

Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach

(2018) Yi Wang et al.   Nature Communications

Molecular generative model based on conditional variational autoencoder for de novo molecular design

(2018) Jaechang Lim et al.   Journal of Cheminformatics

Applying machine learning techniques to predict the properties of energetic materials

(2018) Daniel C. Elton et al.   Scientific Reports

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Accelerating the discovery of materials for clean energy in the era of smart automation

(2018) Daniel P. Tabor et al.   Nature Reviews Materials

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Multi-objective de novo drug design with conditional graph generative model

(2018) Yibo Li et al.   Journal of Cheminformatics

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

An overview of neural networks for drug discovery and the inputs used

(2018) Yinqiu Xu et al.   Expert Opinion on Drug Discovery

Design-to-Device Approach Affords Panchromatic Co-Sensitized Solar Cells

(2018) Christopher B. Cooper et al.   Advanced Energy Materials

Deep-learning-based inverse design model for intelligent discovery of organic molecules

(2018) Kyungdoc Kim et al.   npj Computational Materials

Machine learning in materials design and discovery: Examples from the present and suggestions for the future

(2018) J. E. Gubernatis et al.   PHYSICAL REVIEW MATERIALS

Dielectric spectroscopy analysis using viscoelasticity-inspired relaxation theory with finite element modeling

(2017) He Zhao et al.   IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION

Sensitivity of Energetic Materials: Theoretical Relationships to Detonation Performance and Molecular Structure

(2017) Didier Mathieu   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Novel nanostructured thermal interface materials: a review

(2017) Josef Hansson et al.   INTERNATIONAL MATERIALS REVIEWS

Present and future thermal interface materials for electronic devices

(2017) Kafil M. Razeeb et al.   INTERNATIONAL MATERIALS REVIEWS

Protein–Ligand Scoring with Convolutional Neural Networks

(2017) Matthew Ragoza et al.   Journal of Chemical Information and Modeling

Bayesian molecular design with a chemical language model

(2017) Hisaki Ikebata et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Characterization and Design of Functional Quasi-Random Nanostructured Materials Using Spectral Density Function

(2017) Shuangcheng Yu et al.   JOURNAL OF MECHANICAL DESIGN

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

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

Generative Recurrent Networks for De Novo Drug Design

(2017) Anvita Gupta et al.   Molecular Informatics

Concurrent design of quasi-random photonic nanostructures

(2017) Won-Kyu Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)

(2017) Maryam Pardakhti et al.   ACS Combinatorial Science

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

(2017) Egon L. Willighagen et al.   Journal of Cheminformatics

Polymer Informatics: Opportunities and Challenges

(2017) Debra J. Audus et al.   ACS Macro Letters

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

(2017) M. L. Green et al.   Applied Physics Reviews

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

Design of Non-Deterministic Quasi-random Nanophotonic Structures Using Fourier Space Representations

(2017) Shuangcheng Yu et al.   Scientific Reports

Rapid Bayesian optimisation for synthesis of short polymer fiber materials

(2017) Cheng Li et al.   Scientific Reports

Rational Co-Design of Polymer Dielectrics for Energy Storage

(2016) Arun Mannodi-Kanakkithodi et al.   ADVANCED MATERIALS

ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific Literature

(2016) Matthew C. Swain et al.   Journal of Chemical Information and Modeling

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)

(2016) Tomoyuki Miyao et al.   Journal of Chemical Information and Modeling

Stretchable Superhydrophobicity from Monolithic, Three-Dimensional Hierarchical Wrinkles

(2016) Won-Kyu Lee et al.   NANO LETTERS

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

A Comparison of the Structure, Synthesis, and Properties of Insensitive Energetic Compounds

(2016) Philip Pagoria   PROPELLANTS EXPLOSIVES PYROTECHNICS

Accelerated search for materials with targeted properties by adaptive design

(2016) Dezhen Xue et al.   Nature Communications

The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology

(2016) Artur Kadurin et al.   Oncotarget

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

Adaptive Strategies for Materials Design using Uncertainties

(2016) Prasanna V. Balachandran et al.   Scientific Reports

Computational structure characterization tools for the era of material informatics

(2015) Lev Sarkisov et al.   CHEMICAL ENGINEERING SCIENCE

Machine-learning approaches in drug discovery: methods and applications

(2015) Antonio Lavecchia   DRUG DISCOVERY TODAY

An overview of molecular fingerprint similarity search in virtual screening

(2015) Ingo Muegge et al.   Expert Opinion on Drug Discovery

Crystal structure representations for machine learning models of formation energies

(2015) Felix Faber et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

Accelerated materials property predictions and design using motif-based fingerprints

(2015) Tran Doan Huan et al.   PHYSICAL REVIEW B

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

(2015) Jie Dong et al.   Journal of Cheminformatics

Approaches for fabricating high efficiency organic light emitting diodes

(2015) Jwo-Huei Jou et al.   Journal of Materials Chemistry C

Optimized Scattering Power Spectral Density of Photovoltaic Light-Trapping Patterns

(2015) M.-Claire van Lare et al.   ACS Photonics

Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics

(2014) Ye Tao et al.   ADVANCED MATERIALS

Descriptor-based methodology for statistical characterization and 3D reconstruction of microstructural materials

(2014) Hongyi Xu et al.   COMPUTATIONAL MATERIALS SCIENCE

The Materials Genome Initiative, the interplay of experiment, theory and computation

(2014) Juan J. de Pablo et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

(2014) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

A Descriptor-Based Design Methodology for Developing Heterogeneous Microstructural Materials System

(2014) Hongyi Xu et al.   JOURNAL OF MECHANICAL DESIGN

Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence

(2014) Qisheng Zhang et al.   Nature Photonics

Computational strategies for polymer dielectrics design

(2014) C.C. Wang et al.   POLYMER

Amplify scientific discovery with artificial intelligence

(2014) Y. Gil et al.   SCIENCE

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

Efficient ring perception for the Chemistry Development Kit

(2014) John W May et al.   Journal of Cheminformatics

Roles of Flexible Chains in Organic Semiconducting Materials

(2013) Ting Lei et al.   CHEMISTRY OF MATERIALS

Estimation of the size of drug-like chemical space based on GDB-17 data

(2013) P. G. Polishchuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

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

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

Computational microstructure characterization and reconstruction for stochastic multiscale material design

(2012) Yu Liu et al.   COMPUTER-AIDED DESIGN

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Visualization and Virtual Screening of the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

The Materials Genome Initiative: One year on

(2012) Ashley White   MRS BULLETIN

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

(2012) Noel M O’Boyle   Journal of Cheminformatics

Advances in top–down and bottom–up surface nanofabrication: Techniques, applications & future prospects

(2011) Abhijit Biswas et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

(2011) Roberto Olivares-Amaya et al.   Energy & Environmental Science

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Ionic Polymers as a New Structural Motif for High-Energy-Density Materials

(2011) Oleksandr S. Bushuyev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT study on the structure and explosive properties of nitropyrazoles

(2011) P. Ravi et al.   MOLECULAR SIMULATION

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

ChemMine tools: an online service for analyzing and clustering small molecules

(2011) T. W. H. Backman et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

The Correlated Knowledge Gradient for Simulation Optimization of Continuous Parameters using Gaussian Process Regression

(2011) Warren Scott et al.   SIAM JOURNAL ON OPTIMIZATION

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Semiconducting polymers: the Third Generation

(2010) Alan J. Heeger   CHEMICAL SOCIETY REVIEWS

Cheminformatics approaches to analyze diversity in compound screening libraries

(2010) Lakshmi B Akella et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Extended-Connectivity Fingerprints

(2010) David Rogers 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

Third-Generation Photovoltaic Technology − The Potential for Low-Cost Solar Energy Conversion

(2010) Russell Gaudiana   Journal of Physical Chemistry Letters

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

How to improve R&D productivity: the pharmaceutical industry's grand challenge

(2010) Steven M. Paul et al.   NATURE REVIEWS DRUG DISCOVERY

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

(2010) C. Knox et al.   NUCLEIC ACIDS RESEARCH

Organic photovoltaics

(2009) Bernard Kippelen et al.   Energy & Environmental Science

High refractive index polymers: fundamental research and practical applications

(2009) Jin-gang Liu et al.   JOURNAL OF MATERIALS CHEMISTRY

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

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

(2009) William WL Wong et al.   Journal of Cheminformatics

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

Environmentally compatible next generation green energetic materials (GEMs)

(2008) M.B. Talawar et al.   JOURNAL OF HAZARDOUS MATERIALS

Printable Cross-Linked Polymer Blend Dielectrics. Design Strategies, Synthesis, Microstructures, and Electrical Properties, with Organic Field-Effect Transistors as Testbeds

(2008) Choongik Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Kriging metamodeling in simulation: A review

(2007) Jack P.C. Kleijnen   EUROPEAN JOURNAL OF OPERATIONAL RESEARCH