相关论文: Periodic Materials Generation using Text-Guided Jo…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…

Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

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…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target…

We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types. This approach enables flexible and…

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly…

Applying diffusion models to physically-based material estimation and generation has recently gained prominence. In this paper, we propose \ttt, a novel material reconstruction framework for 3D objects, offering the following advantages.…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…

This paper presents Text2Structure3D, a graph-based Machine Learning (ML) model that generates equilibrium structures from natural language prompts. Text2Structure3D is designed to support new intuitive ways of design exploration and…

Automatic material discovery with desired properties is a fundamental challenge for material sciences. Considerable attention has recently been devoted to generating stable crystal structures. While existing work has shown impressive…

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating…

In recent years, 3D models have been utilized in many applications, such as auto-driver, 3D reconstruction, VR, and AR. However, the scarcity of 3D model data does not meet its practical demands. Thus, generating high-quality 3D models…

Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…

Recent advancements in graph neural networks (GNNs) have significantly enhanced the prediction of material properties by modeling crystal structures as graphs. However, GNNs often struggle to capture global structural characteristics, such…

Crystal generative models have shown rapid progress for accelerating the discovery of bulk, periodic materials. However, many material systems such as 2D superconductors, thin film semiconductors, and catalytic surfaces are diperiodic,…