相关论文: Generating 3D Molecular Structures Conditional on …

This paper describes a novel approach for on demand volumetric texture synthesis based on a deep learning framework that allows for the generation of high quality 3D data at interactive rates. Based on a few example images of textures, a…

Designing molecules that bind to specific target proteins is a fundamental task in drug discovery. Recent models leverage geometric constraints to generate ligand molecules that bind cohesively with specific protein pockets. However, these…

In the era of generative AI, deep generative models (DGMs) with latent representations have gained tremendous popularity. Despite their impressive empirical performance, the statistical properties of these models remain underexplored. DGMs…

Deep learning-based graph generation approaches have remarkable capacities for graph data modeling, allowing them to solve a wide range of real-world problems. Making these methods able to consider different conditions during the generation…

The growing demand for molecules with tailored properties in fields such as drug discovery and chemical engineering has driven advancements in computational methods for molecular design. Machine learning-based approaches for de-novo…

The functions of proteins and RNAs are determined by a myriad of interactions between their constituent residues, but most quantitative models of how molecular phenotype depends on genotype must approximate this by simple additive effects.…

The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine…

Predicting the 3D conformation of small molecules within protein binding sites is a key challenge in drug design. When a crystallized reference ligand (template) is available, it provides geometric priors that can guide 3D pose prediction.…

Deep generative models like variational autoencoders approximate the intrinsic geometry of high dimensional data manifolds by learning low-dimensional latent-space variables and an embedding function. The geometric properties of these…

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and…

While recent generative models for 2D images achieve impressive visual results, they clearly lack the ability to perform 3D reasoning. This heavily restricts the degree of control over generated objects as well as the possible applications…

For humans, visual understanding is inherently generative: given a 3D shape, we can postulate how it would look in the world; given a 2D image, we can infer the 3D structure that likely gave rise to it. We can thus translate between the 2D…

Real-world applications of computational fluid dynamics often involve the evaluation of quantities of interest for several distinct geometries that define the computational domain or are embedded inside it. For example, design optimization…

Next-generation galaxy surveys promise unprecedented precision in testing gravity at cosmological scales. However, realising this potential requires accurately modelling the non-linear cosmic web. We address this challenge by exploring…

Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enabling MD simulations to access biologically relevant…

Recent advances in differentiable rendering have sparked an interest in learning generative models of textured 3D meshes from image collections. These models natively disentangle pose and appearance, enable downstream applications in…

Designing novel protein sequences for a desired 3D topological fold is a fundamental yet non-trivial task in protein engineering. Challenges exist due to the complex sequence--fold relationship, as well as the difficulties to capture the…

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…

We propose a probabilistic framework for modelling and exploring the latent structure of relational data. Given feature information for the nodes in a network, the scalable deep generative relational model (SDREM) builds a deep network…

Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…