Prediction and Interpretability of Glass Transition Temperature of Homopolymers by Data-Augmented Graph Convolutional Neural Networks

J Hu, Z Li, J Lin, L Zhang - ACS Applied Materials & Interfaces, 2023 - ACS Publications
Establishing the structure–property relationship by machine learning (ML) models is
extremely valuable for accelerating the molecular design of polymers. However, existing ML …

Augmenting Polymer Datasets by Iterative Rearrangement

S Lo, M Seifrid, T Gaudin… - Journal of Chemical …, 2023 - ACS Publications
One of the biggest obstacles to successful polymer property prediction is an effective
representation that accurately captures the sequence of repeat units in a polymer. Motivated …

[HTML][HTML] Exploring high thermal conductivity polymers via interpretable machine learning with physical descriptors

X Huang, S Ma, CY Zhao, H Wang, S Ju - npj Computational Materials, 2023 - nature.com
The efficient and economical exploitation of polymers with high thermal conductivity (TC) is
essential to solve the issue of heat dissipation in organic devices. Currently, the …

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

D Martí, R Pétuya, E Bosoni… - ACS Applied Polymer …, 2024 - ACS Publications
Nature has only provided us with a limited number of biobased and biodegradable building
blocks. Therefore, the fine-tuning of the sustainable polymer properties is expected to be …

Polymer informatics beyond homopolymers

SS Shukla, C Kuenneth, R Ramprasad - MRS Bulletin, 2024 - Springer
Polymers are diverse and versatile materials that have met a wide range of material
application demands. They come in several flavors and architectures (eg, homopolymers …

Machine learning assisted designing of Y-series small molecule acceptors: Library generation and property prediction

F Ahmad, A Mahmood, IH El Azab, N Ahmad… - … of Photochemistry and …, 2024 - Elsevier
The designing of new small molecule acceptors (SMAs) for organic solar cells has been a
prominent area of research for many decades. It is challenging to find unique materials due …

[HTML][HTML] Novel high voltage polymer insulators using computational and data-driven techniques

D Kamal, H Tran, C Kim, Y Wang, L Chen… - The Journal of …, 2021 - pubs.aip.org
One of the key bottlenecks in the development of high voltage electrical systems is the
identification of suitable insulating materials capable of supporting high voltages. Under …

Materiomically designed polymeric vehicles for nucleic acids: quo vadis?

R Kumar - ACS Applied Bio Materials, 2022 - ACS Publications
Despite rapid advances in molecular biology, particularly in site-specific genome editing
technologies, such as CRISPR/Cas9 and base editing, financial and logistical challenges …

[HTML][HTML] Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network

T Aoyagi - Computational Materials Science, 2022 - Elsevier
Block copolymers consisting of immiscible glassy and rubbery blocks have microphase-
separated structures that result in various elastic properties depending on the polymer …

Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm

J Yang, P Manganaris… - The Journal of Chemical …, 2024 - pubs.aip.org
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is
crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers …