Exploring High Thermal Conductivity Amorphous Polymers Using Reinforcement Learning

Physics-informed deep learning for solving phonon Boltzmann transport equation with large temperature non-equilibrium

(2022) Ruiyang Li et al.   npj Computational Materials

Thermal Transport in Polymers: A Review

(2021) Xingfei Wei et al.   JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME

Thermal Conductivity of Polyelectrolytes with Different Counterions

(2020) Xingfei Wei et al.   Journal of Physical Chemistry C

Improved protein structure prediction using potentials from deep learning

(2020) Andrew W. Senior et al.   NATURE

An energy approach to the solution of partial differential equations in computational mechanics via machine learning: Concepts, implementation and applications

(2020) E. Samaniego et al.   COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING

The Synthesizability of Molecules Proposed by Generative Models

(2020) Wenhao Gao et al.   Journal of Chemical Information and Modeling

Designing complex architectured materials with generative adversarial networks

(2020) Yunwei Mao et al.   Science Advances

PI1M: A Benchmark Database for Polymer Informatics

(2020) Ruimin Ma et al.   Journal of Chemical Information and Modeling

Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules

(2019) Dario Vassetti et al.   Journal of Chemical Theory and Computation

Role of Ionization in Thermal Transport of Solid Polyelectrolytes

(2019) Xingfei Wei et al.   Journal of Physical Chemistry C

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

(2019) Stephen Wu et al.   npj Computational Materials

Toward Predicting Intermetallics Surface Properties with High-Throughput DFT and Convolutional Neural Networks

(2019) Aini Palizhati et al.   Journal of Chemical Information and Modeling

Thermal Conductivity of Polymers and Their Nanocomposites

(2018) Xiangfan Xu et al.   ADVANCED MATERIALS

Thermal transport in semicrystalline polyethylene by molecular dynamics simulation

(2018) Tingyu Lu et al.   JOURNAL OF APPLIED PHYSICS

Conditional molecular design with deep generative models

(2018) Seokho Kang et al.   Journal of Chemical Information and Modeling

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

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

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

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

Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning

(2018) Zheng Gong et al.   Journal of Chemical Information and Modeling

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Physics-informed neural networks: A deep learning framework for solving forward and inverse problems involving nonlinear partial differential equations

(2018) M. Raissi et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Mastering the game of Go without human knowledge

(2017) David Silver et al.   NATURE

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

High thermal conductivity in electrostatically engineered amorphous polymers

(2017) Apoorv Shanker et al.   Science Advances

Role of Chain Morphology and Stiffness in Thermal Conductivity of Amorphous Polymers

(2016) Teng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Chain conformation-dependent thermal conductivity of amorphous polymer blends: the impact of inter- and intra-chain interactions

(2016) Xingfei Wei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

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

High thermal conductivity in amorphous polymer blends by engineered interchain interactions

(2014) Gun-Ho Kim et al.   NATURE MATERIALS

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

(2013) Anubhav Jain et al.   APL Materials

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

A Survey on Transfer Learning

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

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics