Efficient hybrid machine learning model for inverse design of porous boron nitride with high thermal conductivity
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
Abstract
Two-dimensional porous boron nitride (BN) is widely used in electronics, catalysis, and membranes. Its thermal conductivity is influenced by hole density and distribution. This study uses molecular dynamics simulations with a hybrid machine learning approach to predict BN's thermal conductivity. The hybrid model, combining convolutional neural networks and multilayer perceptrons, achieves high accuracy (RMSE = 0.01, R2 = 0.99). A novel inverse design method links hole distribution to enhanced conductivity, optimizing designs with just 1024 samples. These findings demonstrate the power of machine learning in advancing physical insights and solving complex design challenges efficiently.
Details
| Original language | English |
|---|---|
| Article number | 116051 |
| Journal | Solid State Communications |
| Volume | 404 |
| Publication status | Published - 1 Oct 2025 |
| Peer-reviewed | Yes |
External IDs
| ORCID | /0000-0002-6381-3135/work/189708938 |
|---|
Keywords
ASJC Scopus subject areas
Keywords
- Boron nitride, Machine learning, Molecular dynamics, Thermal conductivity