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

We present an evolutionary construction technique of formation energy convex hull to search for thermodynamically stable compounds. In this technique, candidates with a wide variety of chemical compositions and crystal structures are…

Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior…

In recent years, machine learning (ML) methods have become increasingly popular in wireless communication systems for several applications. A critical bottleneck for designing ML systems for wireless communications is the availability of…

Mechanical metamaterials enable precise control over structural properties, but their design method remains challenging due to their complex structure. Although additive manufacturing has expanded geometric freedom, navigating this vast and…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…

The design of materials with tailored properties is crucial for technological progress. However, most deep generative models focus exclusively on perfectly ordered crystals, neglecting the important class of disordered materials. To address…

The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…

The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…

Many security and network applications require having large datasets to train the machine learning models. Limited data access is a well-known problem in the security domain. Recent studies have shown the potential of Transformer models to…

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool…

Flow-based generative models have recently become one of the most efficient approaches to model data generation. Indeed, they are constructed with a sequence of invertible and tractable transformations. Glow first introduced a simple type…

We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…

In recent years, several models have improved the capacity to generate synthetic tabular datasets. However, such models focus on synthesizing simple columnar tables and are not useable on real-life data with complex structures. This paper…

Laminated composite materials are widely used in most fields of engineering. Wave propagation analysis plays an essential role in understanding the short-duration transient response of composite structures. The forward physics-based models…

Inspired by the effectiveness of genetic algorithms and the importance of synthesizability in molecular design, we present SynGA, a simple genetic algorithm that operates directly over synthesis routes. Our method features custom crossover…

When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…

Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from critical limitations: training objectives seldom target function…

Wigner crystals are typically confined to ultralow temperatures where thermal motion is frozen out. Moir\'e superlattices in twisted two-dimensional materials have extended their stability to higher temperatures and densities, but rely on…

We show how generative machine learning can be used for the rapid computation of strongly dynamical electron diffraction directly from crystal structures, specifically in large-angle convergent-beam electron diffraction (LACBED) patterns.…