相关论文: Predicting Material Properties Using a 3D Graph Ne…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved,…

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex…

3D convolutional neural networks (3D-CNN) have been used for object recognition based on the voxelized shape of an object. In this paper, we present a 3D-CNN based method to learn distinct local geometric features of interest within an…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

3D Multi-object tracking (MOT) is crucial to autonomous systems. Recent work uses a standard tracking-by-detection pipeline, where feature extraction is first performed independently for each object in order to compute an affinity matrix.…

By folding into particular 3D structures, proteins play a key role in living beings. To learn meaningful representation from a protein structure for downstream tasks, not only the global backbone topology but the local fine-grained…

Recent advances in applying Graph Neural Networks (GNNs) to molecular science have showcased the power of learning three-dimensional (3D) structure representations with GNNs. However, most existing GNNs suffer from the limitations of…

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…