相关论文: Classifier-free graph diffusion for molecular prop…

Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Diffusion probabilistic models (DPMs), widely recognized for their potential to generate high-quality samples, tend to go unnoticed in representation learning. While recent progress has highlighted their potential for capturing visual…

Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring…

Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…

Text-conditioned image generation has made significant progress in recent years with generative adversarial networks and more recently, diffusion models. While diffusion models conditioned on text prompts have produced impressive and…

Diffusion models (DMs) have demonstrated an unparalleled ability to create diverse and high-fidelity images from text prompts. However, they are also well-known to vary substantially regarding both prompt adherence and quality. Negative…

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…

Generating novel molecules with optimal properties is a crucial step in many industries such as drug discovery. Recently, deep generative models have shown a promising way of performing de-novo molecular design. Although graph generative…

Molecular property regression struggles with cases in chemically relevant target ranges that are underrepresented in datasets. Standard average error minimization approaches underperform in these highly relevant cases, and oversampling…

Dataset distillation enables efficient training by distilling the information of large-scale datasets into significantly smaller synthetic datasets. Diffusion based paradigms have emerged in recent years, offering novel perspectives for…

Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph…

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly…

This paper introduces a novel graph signal processing framework for building graph-based models from classes of filtered signals. In our framework, graph-based modeling is formulated as a graph system identification problem, where the goal…

Generative models of graphs based on discrete Denoising Diffusion Probabilistic Models (DDPMs) offer a principled approach to molecular generation by systematically removing structural noise through iterative atom and bond adjustments.…

Generative models have recently undergone significant advancement due to the diffusion models. The success of these models can be often attributed to their use of guidance techniques, such as classifier or classifier-free guidance, which…

Machine learning models have demonstrated remarkable efficacy and efficiency in a wide range of stock forecasting tasks. However, the inherent challenges of data scarcity, including low signal-to-noise ratio (SNR) and data homogeneity, pose…

The prosperity of computer vision (CV) and natural language procession (NLP) in recent years has spurred the development of deep learning in many other domains. The advancement in machine learning provides us with an alternative option…

The structure of topology underpins much of the research on performance and robustness, yet available topology data are typically scarce, necessitating the generation of synthetic graphs with desired properties for testing or release. Prior…

Discriminative classifiers have become a foundational tool in deep learning for medical imaging, excelling at learning separable features of complex data distributions. However, these models often need careful design, augmentation, and…

Molecular graph generation (MGG) is essentially a multi-class generative task, aimed at predicting categories of atoms and bonds under strict chemical and structural constraints. However, many prevailing diffusion paradigms learn to regress…