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 …
extremely valuable for accelerating the molecular design of polymers. However, existing ML …
Augmenting Polymer Datasets by Iterative Rearrangement
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 …
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
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 …
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
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 …
blocks. Therefore, the fine-tuning of the sustainable polymer properties is expected to be …
Polymer informatics beyond homopolymers
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 …
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
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 …
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
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 …
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 …
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 …
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 …
crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers …