相关论文: A generative material transformer using Wyckoff re…

The success of style-based generators largely benefits from style modulation, which helps take care of the cross-instance variation within data. However, the instance-wise stochasticity is typically introduced via regular convolution, where…

Procedural material graphs are a compact, parameteric, and resolution-independent representation that are a popular choice for material authoring. However, designing procedural materials requires significant expertise and publicly…

Artificial intelligence (AI) is transforming materials science, enabling both theoretical advancements and accelerated materials discovery. Recent progress in crystal generation models, which design crystal structures for targeted…

Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…

Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for…

Discovering crystal structures with specific chemical properties has become an increasingly important focus in material science. However, current models are limited in their ability to generate new crystal lattices, as they only consider…

A significant development towards inverse design of materials with well-defined target properties is reported. A deep generative model based on variational autoencoder (VAE), conditioned simultaneously by two target properties, is developed…

We develop a combinatorial model of networks on orientable surfaces, and study weight and homology generating functions of paths and cycles in these networks. Network transformations preserving these generating functions are investigated.…

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures…

Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…

Designing materials with targeted properties remains challenging due to the vastness of chemical space and the scarcity of property-labeled data. While recent advances in generative models offer a promising way for inverse design, most…

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…

Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in navigating vast material configuration space in search of…

We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…

A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…

Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…

Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…

Generative machine learning (ML) models hold great promise for accelerating materials discovery through the inverse design of inorganic crystals, enabling an unprecedented exploration of chemical space. Yet, the lack of standardized…

Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments…

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic…