相关论文: Genarris 2.0: A Random Structure Generator for Mol…

Inverse problems and inverse design in multiphase media, i.e., recovering or engineering microstructures to achieve target macroscopic responses, require operating on discrete-valued material fields, rendering the problem non-differentiable…

GENESIS3 is the new version of the GENESIS software environment for musical creation by means of mass-interaction physics network modeling. It was designed, and developed from scratch, in hindsight of more than 10 years working on and using…

Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…

Microscopic images from multiple modalities can produce plentiful experimental information. In practice, biological or physical constraints under a given observation period may prevent researchers from acquiring enough microscopic scanning.…

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and…

Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…

We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our…

Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Machine learning (ML) methods have been developed to aid with de novo molecule design. However, data on the environmental impacts of…

In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…

Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep generative models offer efficient structure sampling, yet…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…

GENIE is a neutrino Monte Carlo event generator that simulates the primary interaction of a neutrino with a nuclear target, along with the subsequent propagation of the reaction products through the nuclear medium. It additionally contains…

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…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…

This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular focus on amorphous polymers. The techniques and algorithms used…

Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based…

Crystal structures define how matter is organized at the atomic level. In the realm of crystalline inorganic materials, new structure types are rarely found, and most experimentally-realized structural motifs were established decades ago.…