相关论文: Unveiling the Glass Veil: Elucidating the Optical …

Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered…

We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…

Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we…

In drug discovery, aqueous solubility is an important pharmacokinetic property which affects absorption and assay availability of drug. Thus, in silico prediction of solubility has been studied for its utility in virtual screening and lead…

The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…

Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…

Over the recent years, there has been an extensive adoption of Machine Learning (ML) in a plethora of real-world applications, ranging from computer vision to data mining and drug discovery. In this paper, we utilize ML to facilitate…

Machine learning (ML) has become a key tool in astronomy, driving advancements in the analysis and interpretation of complex datasets from observations. This article reviews the application of ML techniques in the identification and…

Synthesizing new materials efficiently is highly demanded in various research fields. However, this process is usually slow and expensive, especially for metallic glasses, whose formation strongly depends on the optimal combinations of…

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…

We use Machine Learning (ML) and system identification validation approaches to estimate neural network models of large-scale Deformable Mirrors (DMs) used in Adaptive Optics (AO) systems. To obtain the training, validation, and test data…

The elementary excitations in metallic glasses (MGs), i.e., $\beta$ processes that involve hopping between nearby sub-basins, underlie many unusual properties of the amorphous alloys. A high-efficacy prediction of the propensity for those…

Machine Learning (ML) techniques have found applications in estimating chemical kinetic properties. With the accumulated drug molecules identified through "AI4drug discovery", the next imperative lies in AI-driven design for high-throughput…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

The study of aerosol formation and chemistry using machine learning is limited by the lack of molecular descriptors suited to atmospheric compounds. Interpretable models are particularly affected because they often rely on dictionary-based…

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…

Surface wettability, governed by both topography and chemistry, plays a critical role in applications such as heat transfer, lubrication, microfluidics, and surface coatings. In this study, we present a machine learning (ML) framework…

Establishing reliable and interpretable structure-property relationships in glasses is a longstanding challenge in condensed matter physics. While modern data-driven machine learning techniques have proven highly effective in establishing…

A machine learning (ML) method aided by domain knowledge was proposed to predict saturated magnetization (Bs) and critical diameter (Dmax) of soft magnetic metallic glass (MGs). Two datasets were established based on published experimental…