相关论文: Active Learning Guided Computational Discovery of …

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,…

Two-dimensional (2D) materials are among the most promising candidates for beyond-silicon electronic, optoelectronic and quantum computing applications. Recently, their recognized importance sparked a push to discover and characterize novel…

Materials discovery is a cornerstone of modern technological advancement, yet it remains constrained by traditional trial-and-error paradigms and the inherent bias of human intuition. Artificial intelligence (AI) has emerged as a…

The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced…

Two-dimensional (2D) materials that can host qubits with long spin coherence time (T2) have the distinct advantage of integrating easily with existing microelectronic and photonic platforms, making them attractive for designing novel…

We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs potential compounds by occupying all possible Wyckoff…

Two-dimensional (2D) materials have gained lots of attention due to the potential applications. In this work, we propose that based on first-principles calculations, the (2$\times$2) patterned PtTe$_2$ monolayer with kagome lattice formed…

High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…

Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…

Two-dimensional (2D) topological materials (TMs) have attracted tremendous attention due to the promise of revolutionary devices with non-dissipative electric or spin currents. Unfortunately, the scarcity of 2D TMs holds back the…

Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…

Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as…

Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…

Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…

In this study, we employ Graph Neural Networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronics applications. Using data from the Materials Project database and the…

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale…

We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…

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…