相关论文: Discovery of 2D Materials via Symmetry-Constrained…

Symmetry is a strong prior present in many object categories, yet standard benchmarks for 3D generative models rarely report whether this prior is preserved. We study symmetry preservation in unconditional point cloud generation. We first…

This study presents a generative optimization framework that builds on a fine-tuned diffusion model and reward-directed sampling to generate high-performance engineering designs. The framework adopts a parametric representation of the…

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense…

In medical imaging, the diffusion models have shown great potential for synthetic image generation tasks. However, these approaches often lack the interpretable connections between the generated and real images and can create anatomically…

Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…

Due to the vast chemical space, discovering materials with a specific function is challenging. Chemical formulas are obligated to conform to a set of exacting criteria such as charge neutrality, balanced electronegativity, synthesizability,…

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…

Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…

Integrated computational materials engineering (ICME) has significantly enhanced the systemic analysis of the relationship between microstructure and material properties, paving the way for the development of high-performance materials.…

Despite the remarkable progress in deep generative models, synthesizing high-resolution and temporally coherent videos still remains a challenge due to their high-dimensionality and complex temporal dynamics along with large spatial…

With the rapid advancement of AI technologies, generative models have been increasingly employed in the exploration of novel materials. By integrating traditional computational approaches such as density functional theory (DFT) and…

Generative models for high-quality materials are particularly desirable to make 3D content authoring more accessible. However, the majority of material generation methods are trained on synthetic data. Synthetic data provides precise…

In this study we develop dimension-reduction techniques to accelerate diffusion model inference in the context of synthetic data generation. The idea is to integrate compressed sensing into diffusion models (hence, CSDM): First, compress…

The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…

Diffusion models have emerged as an expressive family of generative models rivaling GANs in sample quality and autoregressive models in likelihood scores. Standard diffusion models typically require hundreds of forward passes through the…

Although Score Distillation Sampling (SDS) has exhibited remarkable performance in conditional 3D content generation, a comprehensive understanding of its formulation is still lacking, hindering the development of 3D generation. In this…

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…

Diffusion models (DMs) have been adopted across diverse fields with its remarkable abilities in capturing intricate data distributions. In this paper, we propose a Fast Diffusion Model (FDM) to significantly speed up DMs from a stochastic…

Synthesizing realistic microstructure images conditioned on processing parameters is crucial for understanding process-structure relationships in materials design. However, this task remains challenging due to limited training micrographs…

Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict…