相关论文: Graph Diffusion Transformers for Multi-Conditional…

In real-world scenarios, audio and video signals are often subject to environmental noise and limited acquisition conditions, resulting in extracted features containing excessive noise. Furthermore, there is an imbalance in data quality and…

Diffusion models have emerged as powerful generative models for graph generation, yet their use for conditional graph generation remains a fundamental challenge. In particular, guiding diffusion models on graphs under arbitrary reward…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Scene graphs (SGs) represent objects and their relationships as structured graphs, enabling applications in image generation, robotics, and 3D understanding. Recent work suggests that conditioning image generation on scene graphs improves…

Designing model architectures requires decisions such as selecting operators (e.g., attention, convolution) and configurations (e.g., depth, width). However, evaluating the impact of these decisions on model quality requires costly…

Recent advancements in computational chemistry have increasingly focused on synthesizing molecules based on textual instructions. Integrating graph generation with these instructions is complex, leading most current methods to use molecular…

Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with…

With the rapid development of diffusion models in image generation, the demand for more powerful and flexible controllable frameworks is increasing. Although existing methods can guide generation beyond text prompts, the challenge of…

Despite the significant progress in controllable music generation and editing, challenges remain in the quality and length of generated music due to the use of Mel-spectrogram representations and UNet-based model structures. To address…

Equipping a deep model the abaility of few-shot learning, i.e., learning quickly from only few examples, is a core challenge for artificial intelligence. Gradient-based meta-learning approaches effectively address the challenge by learning…

Learning generative models for graph-structured data is challenging because graphs are discrete, combinatorial, and the underlying data distribution is invariant to the ordering of nodes. However, most of the existing generative models for…

Generating molecular graphs is a challenging task due to their discrete nature and the competitive objectives involved. Diffusion models have emerged as SOTA approaches in data generation across various modalities. For molecular graphs,…

We introduce a new class of generative diffusion models that, unlike conventional denoising diffusion models, achieve a time-homogeneous structure for both the noising and denoising processes, allowing the number of steps to adaptively…

We show that viewing graphs as sets of node features and incorporating structural and positional information into a transformer architecture is able to outperform representations learned with classical graph neural networks (GNNs). Our…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the…

Graph generative models are essential across diverse scientific domains by capturing complex distributions over relational data. Among them, graph diffusion models achieve superior performance but face inefficient sampling and limited…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

While diffusion models excel at image synthesis, useful representations have been shown to emerge from generative pre-training, suggesting a path towards unified generative and discriminative learning. However, suboptimal semantic flow…

Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…