相关论文: Hundreds of new, stable, one-dimensional materials…

We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…

Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…

Creating photorealistic materials for 3D rendering requires exceptional artistic skill. Generative models for materials could help, but are currently limited by the lack of high-quality training data. While recent video generative models…

Convolutional Neutral Networks have been successfully applied in searching for strong lensing systems, leading to discoveries of new candidates from large surveys. On the other hand, systematic investigations about their robustness are…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials…

The recently proposed crystal graph convolutional neural network (CGCNN) offers a highly versatile and accurate machine learning (ML) framework by learning material properties directly from graph-like representations of crystal structures…

I build a melting temperature database that contains approximately 10,000 materials. Based on the database, I build a machine learning model that predicts melting temperature in seconds. The model features graph neural network and residual…

One of the greatest challenges facing our society is the discovery of new innovative crystal materials with specific properties. Recently, the problem of generating crystal materials has received increasing attention, however, it remains…

Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…

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…

The reconstruction of 3D microstructures from 2D slices is considered to hold significant value in predicting the spatial structure and physical properties of materials.The dimensional extension from 2D to 3D is viewed as a highly…

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent)…

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 train deep generative models on datasets of reflexive polytopes. This enables us to compare how well the models have picked up on various global properties of generated samples. Our datasets are complete in the sense that every single…

Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…

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,…

Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…