Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers

Machine Learning for Molecular Simulation

(2020) Frank Noé et al.   Annual Review of Physical Chemistry

Quantum Chemistry in the Age of Machine Learning

(2020) Pavlo O. Dral   Journal of Physical Chemistry Letters

From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning

(2020) Loïc M. Roch et al.   ACS Nano

Simpler is Better: How Linear Prediction Tasks Improve Transfer Learning in Chemical Autoencoders

(2020) Nicolae C. Iovanac et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Deep Learning for Optoelectronic Properties of Organic Semiconductors

(2020) Chengqiang Lu et al.   Journal of Physical Chemistry C

Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT

(2020) Xinhao Li et al.   Journal of Cheminformatics

Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms

(2020) Naveen Dandu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting optical spectra for optoelectronic polymers using coarse-grained models and recurrent neural networks

(2020) Lena Simine et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exploring chemical compound space with quantum-based machine learning

(2020) O. Anatole von Lilienfeld et al.   Nature Reviews Chemistry

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

(2020) Ardavan Farahvash et al.   JOURNAL OF CHEMICAL PHYSICS

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

Improved Chemical Prediction from Scarce Data Sets via Latent Space Enrichment

(2019) Nicolae C. Iovanac et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Screening billions of candidates for solid lithium-ion conductors: A transfer learning approach for small data

(2019) Ekin D. Cubuk et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of Intramolecular Reorganization Energy Using Machine Learning

(2019) Sule Atahan-Evrenk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

(2019) Justin S. Smith et al.   Nature Communications

Insights from Machine Learning Techniques for Predicting the Efficiency of Fullerene Derivatives‐Based Ternary Organic Solar Cells at Ternary Blend Design

(2019) Min‐Husan Lee   Advanced Energy Materials

Concurrent Optimization of Organic Donor–Acceptor Pairs through Machine Learning

(2019) Daniele Padula et al.   Advanced Energy Materials

Predicting Materials Properties with Little Data Using Shotgun Transfer Learning

(2019) Hironao Yamada et al.   ACS Central Science

Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design

(2018) Shao-Yu Lu et al.   Journal of Chemical Information and Modeling

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt 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

Computer-Aided Screening of Conjugated Polymers for Organic Solar Cell: Classification by Random Forest

(2018) Shinji Nagasawa et al.   Journal of Physical Chemistry Letters

Machine learning for the structure–energy–property landscapes of molecular crystals

(2018) Félix Musil et al.   Chemical Science

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

(2018) Harikrishna Sahu et al.   Advanced Energy Materials

Transfer and Multi-task Learning in QSAR Modeling: Advances and Challenges

(2018) Rodolfo S. Simões et al.   Frontiers in Pharmacology

Electrostatic Selectivity of Volatile Organic Compounds Using Electrostatically Formed Nanowire Sensor

(2018) Niharendu Mahapatra et al.   ACS Sensors

Design of efficient blue phosphorescent bottom emitting light emitting diodes by machine learning approach

(2018) M.A. Janai et al.   ORGANIC ELECTRONICS

Machine-Learning Identification of the Sensing Descriptors Relevant in Molecular Interactions with Metal Nanoparticle-Decorated Nanotube Field-Effect Transistors

(2018) Long Bian et al.   ACS Applied Materials & Interfaces

Relating Chromophoric and Structural Disorder in Conjugated Polymers

(2017) Lena Simine et al.   Journal of Physical Chemistry Letters

Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations

(2017) Riccardo Alessandri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

(2016) Florbela Pereira et al.   Journal of Chemical Information and Modeling

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Conjugation Length Distribution in Poly(p-phenylenevinylene) (PPV) Films

(2016) Marcelo C. da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

(2016) Edward O. Pyzer-Knapp et al.   Materials Horizons

Recent Advances in Bulk Heterojunction Polymer Solar Cells

(2015) Luyao Lu et al.   CHEMICAL REVIEWS

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Simulated evolution of fluorophores for light emitting diodes

(2015) Yinan Shu et al.   JOURNAL OF CHEMICAL PHYSICS

A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells

(2015) Hongzhi Li et al.   JOURNAL OF COMPUTATIONAL 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

Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations

(2014) Haibo Ma et al.   Journal of Chemical Theory and Computation

Light absorption of poly(3-hexylthiophene) single crystals

(2014) Khosrow Rahimi et al.   RSC Advances

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

Efficient Computational Screening of Organic Polymer Photovoltaics

(2013) Ilana Y. Kanal et al.   Journal of Physical Chemistry Letters

On representing chemical environments

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

Computational predictive models for organic semiconductors

(2013) R. Sajeev et al.   Journal of Computational Electronics

Accurate Force Field Development for Modeling Conjugated Polymers

(2012) Kateri H. DuBay et al.   Journal of Chemical Theory and Computation

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

(2011) Tangui Le Bahers et al.   Journal of Chemical Theory and Computation

Density of States and Wave Function Localization in Disordered Conjugated Polymers: A Large Scale Computational Study

(2011) Nenad Vukmirović et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

From Short Conjugated Oligomers to Conjugated Polymers. Lessons from Studies on Long Conjugated Oligomers

(2010) Sanjio S. Zade et al.   ACCOUNTS OF CHEMICAL RESEARCH

Exciton localization in disordered poly(3-hexylthiophene)

(2010) William Barford et al.   JOURNAL OF CHEMICAL PHYSICS

A Survey on Transfer Learning

(2009) Sinno Jialin Pan et al.   IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING

Exciton localization in polymers with static disorder

(2009) William Barford et al.   PHYSICAL REVIEW B