相关论文: Generative Design of inorganic compounds using dee…

Exploring molecular energy landscapes and identifying ground-state conformations are central challenges in computational chemistry. However, generating diverse low-energy conformers from molecular graphs remains expensive with traditional…

We present a diffusion-based, generative model for conformer generation. Our model is focused on the reproduction of bonded structure and is constructed from the associated terms traditionally found in classical force fields to ensure a…

Structural topology optimization, which aims to find the optimal physical structure that maximizes mechanical performance, is vital in engineering design applications in aerospace, mechanical, and civil engineering. Generative adversarial…

State-of-the-art text-to-image (T2I) diffusion models often struggle to generate rare compositions of concepts, e.g., objects with unusual attributes. In this paper, we show that the compositional generation power of diffusion models on…

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…

Recent advances in generative models have introduced a new paradigm for the inverse design of inorganic materials, enabling the discovery of new crystalline structures with desired properties. However, existing generative models focus…

Deep learning has recently been applied to various research areas of design optimization. This study presents the need and effectiveness of adopting deep learning for generative design (or design exploration) research area. This work…

Generative models hold great promise for accelerating material discovery but are often limited by their inflexible single-stage generative process in designing valid and diverse materials. To address this, we propose a two-stage generative…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

The rise of machine learning has fueled the discovery of new materials and, especially, metamaterials--truss lattices being their most prominent class. While their tailorable properties have been explored extensively, the design of…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

In the present paper, we introduce a new neural network-based tool for the prediction of formation energies of atomic structures based on elemental and structural features of Voronoi-tessellated materials. We provide a concise overview of…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

Drawing inspiration from the achievements of natural language processing, we adopt self-supervised learning and utilize an equivariant graph neural network to develop a unified platform designed for training generative models capable of…

We develop a generative framework based on denoising diffusion for the model-independent reconstruction of hadronic form factors from sparse and noisy data. The generative prior is built from a large ensemble of synthetic curves drawn from…

Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…

Deep Generative Models (DGMs) are widely used to create innovative designs across multiple industries, ranging from fashion to the automotive sector. In addition to generating images of high visual quality, the task of structural design…