相关论文: Adversarial Learned Molecular Graph Inference and …

Generative adversarial nets (GANs) have become a preferred tool for tasks involving complicated distributions. To stabilise the training and reduce the mode collapse of GANs, one of their main variants employs the integral probability…

Machine learning, particularly graph learning, is gaining increasing recognition for its transformative impact across various fields. One such promising application is in the realm of molecule design and discovery, notably within the…

In this paper, we introduce a self-supervised learning method to enhance the graph-level representations with the help of a set of subgraphs. For this purpose, we propose a universal framework to generate subgraphs in an auto-regressive way…

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…

Diffusion-based graph generative models have recently obtained promising results for graph generation. However, existing diffusion-based graph generative models are mostly one-shot generative models that apply Gaussian diffusion in the…

Deep learning on graph structures has shown exciting results in various applications. However, few attentions have been paid to the robustness of such models, in contrast to numerous research work for image or text adversarial attack and…

Can neural networks learn to compare graphs without feature engineering? In this paper, we show that it is possible to learn representations for graph similarity with neither domain knowledge nor supervision (i.e.\ feature engineering or…

The real world exhibits rich structure and detail across many scales of observation. It is difficult, however, to capture and represent a broad spectrum of scales using ordinary images. We devise a novel paradigm for learning a…

The wide applications of Generative adversarial networks benefit from the successful training methods, guaranteeing that an object function converges to the local minima. Nevertheless, designing an efficient and competitive training method…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

We utilize connections between molecular coarse-graining approaches and implicit generative models in machine learning to describe a new framework for systematic molecular coarse-graining (CG). Focus is placed on the formalism encompassing…

Molecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifying the system, yet traditional…

The existence of adversarial examples capable of fooling trained neural network classifiers calls for a much better understanding of possible attacks to guide the development of safeguards against them. This includes attack methods in the…

Designing a network to learn a molecule structure given its physical/chemical properties is a hard problem, but is useful for drug discovery tasks. In this paper, we incorporate higher-order relational learning of Factor Graphs with strong…

Machine learning has been used to detect new malware in recent years, while malware authors have strong motivation to attack such algorithms. Malware authors usually have no access to the detailed structures and parameters of the machine…

Obtaining models that capture imaging markers relevant for disease progression and treatment monitoring is challenging. Models are typically based on large amounts of data with annotated examples of known markers aiming at automating…

Utilizing 3D point cloud data has become an urgent need for the deployment of artificial intelligence in many areas like facial recognition and self-driving. However, deep learning for 3D point clouds is still vulnerable to adversarial…

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize…

Attacking Neural Machine Translation models is an inherently combinatorial task on discrete sequences, solved with approximate heuristics. Most methods use the gradient to attack the model on each sample independently. Instead of…