相关论文: Vector Field Oriented Diffusion Model for Crystal …

The structure-property hypothesis says that the properties of all materials are determined by an underlying crystal structure. The main obstacle was the ambiguity of conventional crystal representations based on incomplete or discontinuous…

Controllable generation of 3D assets is important for many practical applications like content creation in movies, games and engineering, as well as in AR/VR. Recently, diffusion models have shown remarkable results in generation quality of…

Recent methods for molecular generation face a trade-off: they either enforce strict equivariance with costly architectures or relax it to gain scalability and flexibility. We propose a frame-based diffusion paradigm that achieves…

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…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

Generative models hold great promise for accelerating materials discovery, but their evaluation often overlooks the chemical validity and stability requirements crucial to real-world applications. Density Functional Theory (DFT) simulations…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Object pose estimation plays a vital role in embodied AI and computer vision, enabling intelligent agents to comprehend and interact with their surroundings. Despite the practicality of category-level pose estimation, current approaches…

The scarcity of large-scale palmprint databases poses a significant bottleneck to advancements in contactless palmprint recognition. To address this, researchers have turned to synthetic data generation. While Generative Adversarial…

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…

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…

Diffusion models have become the go-to method for many generative tasks, particularly for image-to-image generation tasks such as super-resolution and inpainting. Current diffusion-based methods do not provide statistical guarantees…

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…

Geological parameterization entails the representation of a geomodel using a small set of latent variables and a mapping from these variables to grid-block properties such as porosity and permeability. Parameterization is useful for data…

This tutorial provides an in-depth guide on inference-time guidance and alignment methods for optimizing downstream reward functions in diffusion models. While diffusion models are renowned for their generative modeling capabilities,…

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…

The astonishing growth of generative tools in recent years has empowered many exciting applications in text-to-image generation and text-to-video generation. The underlying principle behind these generative tools is the concept of…

While recent advances in generative latent spaces have driven substantial progress in single-image generation, the optimal latent space for novel view synthesis (NVS) remains largely unexplored. In particular, NVS requires geometrically…

Generative models are increasingly able to produce remarkably high quality images and text. The community has developed numerous evaluation metrics for comparing generative models. However, these metrics do not effectively quantify data…

Understanding and predicting the diverse conformational states of molecules is crucial for advancing fields such as chemistry, material science, and drug development. Despite significant progress in generative models, accurately generating…