相关论文: Predicting macroscopic properties of amorphous mon…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

We address the problem of semantic correspondence, that is, establishing a dense flow field between images depicting different instances of the same object or scene category. We propose to use images annotated with binary foreground masks…

In this study, we present a novel molecular fingerprint generation method based on multiparameter persistent homology. This approach reveals the latent structures and relationships within molecular geometry, and detects topological features…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

Two-dimensional materials are a class of atomically thin materials with assorted electronic and quantum properties. Accurate identification of layer thickness, especially for a single monolayer, is crucial for their characterization. This…

We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…

Metasurfaces have provided a novel and promising platform for the realization of compact and large-scale optical devices. The conventional metasurface design approach assumes periodic boundary conditions for each element, which is…

The computational complexity of calculating phase diagrams for multi-parameter models significantly limits the ability to select parameters that correspond to experimental data. This work presents a machine learning method for solving the…

Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…

Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-property relations in the system. In this work, we fit an atomic…

Deep learning can be used to extract meaningful results from images. In this paper, we used convolutional neural networks combined with recurrent neural networks on images of plasmonic structures and extract absorption data form them. To…

We design and train a neural network (NN) model to efficiently predict the infrared spectra of interstellar polycyclic aromatic hydrocarbons (PAHs) with a computational cost many orders of magnitude lower than what a first-principles…

Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate predictions of molecular properties. However, learning on…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…

Fluids under nanoscale confinement differ -- and often dramatically -- from their bulk counterparts. A notorious feature of nanoconfined fluids is their inhomogeneous density profile along the confining dimension, which plays a key role in…

This work presents SkinningNet, an end-to-end Two-Stream Graph Neural Network architecture that computes skinning weights from an input mesh and its associated skeleton, without making any assumptions on shape class and structure of the…

Background: One-dimensional protein structures such as secondary structures or contact numbers are useful for three-dimensional structure prediction and helpful for intuitive understanding of the sequence-structure relationship. Accurate…

The discovery of high-performance thermoelectric materials requires models that are both accurate and interpretable. Traditional machine learning approaches, while effective at property prediction, often act as black boxes and provide…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…