相关论文: Interpretable Graph Neural Networks for Classifyin…

We propose an interpretable graph neural network framework to denoise single or multiple noisy graph signals. The proposed graph unrolling networks expand algorithm unrolling to the graph domain and provide an interpretation of the…

Graph Networks are used to make decisions in potentially complex scenarios but it is usually not obvious how or why they made them. In this work, we study the explainability of Graph Network decisions using two main classes of techniques,…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Multi-graph learning is crucial for extracting meaningful signals from collections of heterogeneous graphs. However, effectively integrating information across graphs with differing topologies, scales, and semantics, often in the absence of…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Deep learning models have achieved strong performance in medical image analysis, but their internal decision processes remain difficult to interpret. Concept Bottleneck Models (CBMs) partially address this limitation by structuring…

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the…

Materials data, especially those related to high-temperature properties, pose significant challenges for machine learning models due to extreme skewness, wide feature ranges, modality, and complex relationships. While traditional models…

We revisit the classic signal-to-symbol barrier in light of the remarkable ability of deep neural networks to generate realistic synthetic data. DeepFakes and spoofing highlight the feebleness of the link between physical reality and its…

Deep Neural Networks have often been called the black box because of the complex, deep architecture and non-transparency presented by the inner layers. There is a lack of trust to use Artificial Intelligence in critical and high-precision…

Without any means of interpretation, neural networks that predict molecular properties and bioactivities are merely black boxes. We will unravel these black boxes and will demonstrate approaches to understand the learned representations…

We present a novel interpretable machine learning model to accurately predict complex rippling deformations of Multi-Walled Carbon Nanotubes(MWCNTs) made of millions of atoms. Atomistic-physics-based models are accurate but computationally…

Graphs or networks are a very convenient way to represent data with lots of interaction. Recently, Machine Learning on Graph data has gained a lot of traction. In particular, vertex classification and missing edge detection have very…

We present a graph-based deep learning framework for predicting the magnetic properties of quasi-one-dimensional Ising spin systems. The lattice geometry is encoded as a graph and processed by a graph neural network (GNN) followed by fully…

A well-designed fine-grained categorization system usually has three contradictory requirements: accuracy (the ability to identify objects among subordinate categories); interpretability (the ability to provide human-understandable…

Accurate prediction of diverse chemical properties is crucial for advancing molecular design and materials discovery. Here we present a versatile approach that uses the intermediate information of a universal neural network potential as a…

The emergence of explainability methods has enabled a better comprehension of how deep neural networks operate through concepts that are easily understood and implemented by the end user. While most explainability methods have been designed…

Skin cancer is one of the most prevalent and potentially life-threatening diseases worldwide, necessitating early and accurate diagnosis to improve patient outcomes. Conventional diagnostic methods, reliant on clinical expertise and…

Learned knowledge graph representations supporting robots contain a wealth of domain knowledge that drives robot behavior. However, there does not exist an inference reconciliation framework that expresses how a knowledge graph…

The advancement of machine learning technologies has revolutionized the search and optimization of material properties. These algorithms often rely on theoretical calculations, such as density functional theory (DFT), for data inputs and…