相关论文: Machine learning assisted screening of metal binar…

Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…

Magnesium alloys are emerging as promising alternatives to traditional orthopedic implant materials thanks to their biodegradability, biocompatibility, and impressive mechanical characteristics. However, their rapid in-vivo degradation…

Materials synthesis optimization is constrained by serial feedback processes that rely on manual tools and intuition across multiple siloed modes of characterization. We automate and generalize feature extraction of reflection high-energy…

A new computational tool has been developed to model, discover, and optimize new alloys that simultaneously satisfy up to eleven physical criteria. An artificial neural network is trained from pre-existing materials data that enables the…

Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to deliver. Here, we use the SpookyNet machine-learning force field…

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…

Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…

We present a forward prediction material screening framework designed to discover Pd-Cu alloys with improved B2 phase stability, thereby unlocking simultaneous $H_2$ generation and utilization. First, we trained CatBoost models with…

Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…

Deep generative models hold great promise for inverse materials design, yet their efficiency and accuracy remain constrained by data scarcity and model architecture. Here, we introduce AlloyGAN, a closed-loop framework that integrates Large…

The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…

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…

An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…

Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…

Since the surge of data in materials science research and the advancement in machine learning methods, an increasing number of researchers are introducing machine learning techniques into the next generation of materials discovery, ranging…

Machine learning interatomic potentials (MLIPs) provide an effective approach for accurately and efficiently modeling atomic interactions, expanding the capabilities of atomistic simulations to complex systems. However, a priori feature…

The integration of machine learning techniques with triboelectric nanogenerators (TENGs) offers a transformative pathway for optimizing energy harvesting technologies. In this study, we propose a comprehensive framework that utilizes graph…