相关论文: Learning Graph Models for Retrosynthesis Predictio…

Despite the recent progress in Graph Neural Networks (GNNs), it remains challenging to explain the predictions made by GNNs. Existing explanation methods mainly focus on post-hoc explanations where another explanatory model is employed to…

We propose a supervised learning approach for predicting an underlying graph from a set of graph signals. Our approach is based on linear regression. In the linear regression model, we predict edge-weights of a graph as the output, given a…

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing…

Gaussian concentration graph models and covariance graph models are two classes of graphical models that are useful for uncovering latent dependence structures among multivariate variables. In the Bayesian literature, graphs are often…

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

A segmentation-based architecture is proposed to decompose objects into multiple primitive shapes from monocular depth input for robotic manipulation. The backbone deep network is trained on synthetic data with 6 classes of primitive shapes…

Most scene graph parsers use a two-stage pipeline to detect visual relationships: the first stage detects entities, and the second predicts the predicate for each entity pair using a softmax distribution. We find that such pipelines,…

Predictive monitoring of business processes is a subfield of process mining that aims to predict, among other things, the characteristics of the next event or the sequence of next events. Although multiple approaches based on deep learning…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

Molecular property is usually observed with a limited number of samples, and researchers have considered property prediction as a few-shot problem. One important fact that has been ignored by prior works is that each molecule can be…

Graphs are a central representation in biomedical research, capturing molecular interaction networks, gene regulatory circuits, cell--cell communication maps, and knowledge graphs. Despite their importance, currently there is not a broadly…

Molecular property prediction is a critical task in computational drug discovery. While recent advances in Graph Neural Networks (GNNs) and Transformers have shown to be effective and promising, they face the following limitations:…

Scene graph generation (SGG) endeavors to predict visual relationships between pairs of objects within an image. Prevailing SGG methods traditionally assume a one-off learning process for SGG. This conventional paradigm may necessitate…

Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative models have recently been introduced to accelerate the drug…

Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

Link prediction is a fundamental problem in graph data analysis. While most of the literature focuses on transductive link prediction that requires all the graph nodes and majority of links in training, inductive link prediction, which only…

Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g.…

Graphs are important data representations for describing objects and their relationships, which appear in a wide diversity of real-world scenarios. As one of a critical problem in this area, graph generation considers learning the…

Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added…