相关论文: CrystalDiT: A Diffusion Transformer for Crystal Ge…

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…

Diffusion Transformers (DiT) have emerged as a widely adopted backbone for high-fidelity image and video generation, yet their iterative denoising process incurs high computational costs. Existing training-free acceleration methods rely on…

Stellarators are a prospective class of fusion-based power plants that confine a hot plasma with three-dimensional magnetic fields. Typically framed as a PDE-constrained optimization problem, stellarator design is a time-consuming process…

Finding new superconductors with a high critical temperature ($T_c$) has been a challenging task due to computational and experimental costs. We present a diffusion model inspired by the computer vision community to generate new…

Latent diffusion models (LDMs) have recently achieved strong performance in 3D medical image synthesis. However, modalities like cine cardiac MRI (CMR), representing a temporally synchronized 3D volume across the cardiac cycle, add an…

Discovering materials with new structural chemistry is key to achieving transformative functionality. Generative artificial intelligence offers a scalable route to propose candidate crystal structures. We introduce a reliable low-cost proxy…

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…

Generating visual layouts is an essential ingredient of graphic design. The ability to condition layout generation on a partial subset of component attributes is critical to real-world applications that involve user interaction. Recently,…

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…

Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…

Diffusion transformers (DiTs) achieve high generative quality but lock FLOPs to image resolution, limiting principled latency-quality trade-offs, and allocate computation uniformly across input spatial tokens, wasting resource allocation to…

Diffusion models have shown strong capabilities in generating high-quality images from text prompts. However, these models often require large-scale training data and significant computational resources to train, or suffer from heavy…

Diffusion transformers (DiT) have demonstrated exceptional performance in video generation. However, their large number of parameters and high computational complexity limit their deployment on edge devices. Quantization can reduce storage…

Tackling the task of materials generation, we aim to enhance the previously proposed All-atom Diffusion Transformer (ADiT) by introducing SymADiT, a symmetry-aware variant. To do so, we use a representation of materials based on Wyckoff…

Diffusion transformer (DiT) architectures show great potential for real-world image super-resolution (Real-ISR). However, their computationally expensive iterative sampling necessitates one-step distillation. Existing one-step distillation…

Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…

The rapid development of spatial transcriptomics (ST) technologies is revolutionizing our understanding of the spatial organization of biological tissues. Current ST methods, categorized into next-generation sequencing-based (seq-based) and…

Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trained on many different chemical elements and domains, these…

Diffusion Transformer (DiT), a promising diffusion model for visual generation, demonstrates impressive performance but incurs significant computational overhead. Intriguingly, analysis of pre-trained DiT models reveals that global…

In recent years, progress has been made in generating new crystalline materials using generative machine learning models, though gaps remain in efficiently generating crystals based on target properties. This paper proposes the Con-CDVAE…