相关论文: dPOLY: Deep Learning of Polymer Phases and Phase T…

We report a deep learning (DL) framework viz. deep autoencoder that autonomously discovers an appropriate order parameter from molecular dynamics (MD) simulation data to characterize the coil to globule phase transition of a polymer. The…

Recently, machine learning methods have gained significant traction in scientific computing, particularly for solving Partial Differential Equations (PDEs). However, methods based on deep neural networks (DNNs) often lack convergence…

The ability of a feed-forward neural network to learn and classify different states of polymer configurations is systematically explored. Performing numerical experiments, we find that a simple network model can, after adequate training,…

Accurate and efficient prediction of polymer properties is of key importance for polymer design. Traditional experimental tools and density function theory (DFT)-based simulations for polymer property evaluation, are both expensive and…

Polymer informatics tools have been recently gaining ground to efficiently and effectively develop, design, and discover new polymers that meet specific application needs. So far, however, these data-driven efforts have largely focused on…

We have adapted a set of classification algorithms, also known as Machine Learning, to the identification of fluid and gel domains close to the main transition of dipalmitoyl-phosphatidylcholine (DPPC) bilayers. Using atomistic molecular…

Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…

Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…

Designing polymers with high intrinsic thermal conductivity (TC) is critically important for the thermal management of organic electronics and photonics. However, this is a challenging task owing to the diversity of the chemical space and…

A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained…

In metal Additive Manufacturing (AM), monitoring the temperature of the Melt Pool (MP) is crucial for ensuring part quality, process stability, defect prevention, and overall process optimization. Traditional methods, are slow to converge…

We develop a deep neural network (DNN) that accounts for the phase behaviors of polymer-containing liquid mixtures. The key component in the DNN consists of a theory-embedded layer that captures the characteristic features of the phase…

Phase change process plays a critical role in thermal management systems, yet quantitative characterization of multiphase heat transfer remains limited by the challenges of measuring temperature fields in chaotic, rapidly evolving flow…

Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…

We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…

One of the most exciting applications of artificial intelligence (AI) is automated scientific discovery based on previously amassed data, coupled with restrictions provided by known physical principles, including symmetries and conservation…

Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…

Polymers underpin applications across energy, healthcare, and materials science, yet their vast chemical space makes systematic discovery challenging. Most machine learning approaches represent polymers as molecular graphs of a single…