Advances in graph machine learning (ML) have been driven by applications in chemistry as graphs have remained the most expressive representations of molecules. While early graph ML methods focused primarily on small organic molecules, recently, the scope of graph ML has expanded to include inorganic materials. Modelling the periodicity and symmetry of inorganic crystalline materials poses unique challenges, which existing graph ML methods are unable to address. Moving to inorganic nanomaterials increases complexity as the scale of number of nodes within each graph can be broad ($10$ to $10^5$). The bulk of existing graph ML focuses on characterising molecules and materials by predicting target properties with graphs as input. However, the most exciting applications of graph ML will be in their generative capabilities, which is currently not at par with other domains such as images or text. We invite the graph ML community to address these open challenges by presenting two new chemically-informed large-scale inorganic (CHILI) nanomaterials datasets: A medium-scale dataset (with overall >6M nodes, >49M edges) of mono-metallic oxide nanomaterials generated from 12 selected crystal types (CHILI-3K) and a large-scale dataset (with overall >183M nodes, >1.2B edges) of nanomaterials generated from experimentally determined crystal structures (CHILI-100K). We define 11 property prediction tasks and 6 structure prediction tasks, which are of special interest for nanomaterial research. We benchmark the performance of a wide array of baseline methods and use these benchmarking results to highlight areas which need future work. To the best of our knowledge, CHILI-3K and CHILI-100K are the first open-source nanomaterial datasets of this scale -- both on the individual graph level and of the dataset as a whole -- and the only nanomaterials datasets with high structural and elemental diversity.
Transformers are state-of-the-art networks for most sequence processing tasks. However, the self-attention mechanism often used in Transformers requires large time windows for each computation step and thus makes them less suitable for online signal processing compared to Recurrent Neural Networks (RNNs). In this paper, instead of the self-attention mechanism, we use a sliding window attention mechanism. We show that this mechanism is more efficient for continuous signals with finite-range dependencies between input and target, and that we can use it to process sequences element-by-element, this making it compatible with online processing. We test our model on a finger position regression dataset (NinaproDB8) with Surface Electromyographic (sEMG) signals measured on the forearm skin to estimate muscle activities. Our approach sets the new state-of-the-art in terms of accuracy on this dataset while requiring only very short time windows of 3.5 ms at each inference step. Moreover, we increase the sparsity of the network using Leaky-Integrate and Fire (LIF) units, a bio-inspired neuron model that activates sparsely in time solely when crossing a threshold. We thus reduce the number of synaptic operations up to a factor of $\times5.3$ without loss of accuracy. Our results hold great promises for accurate and fast online processing of sEMG signals for smooth prosthetic hand control and is a step towards Transformers and Spiking Neural Networks (SNNs) co-integration for energy efficient temporal signal processing.
In recent years, anomaly detection has become an essential field in medical image analysis. Most current anomaly detection methods for medical images are based on image reconstruction. In this work, we propose a novel anomaly detection approach based on coordinate regression. Our method estimates the position of patches within a volume, and is trained only on data of healthy subjects. During inference, we can detect and localize anomalies by considering the error of the position estimate of a given patch. We apply our method to 3D CT volumes and evaluate it on patients with intracranial haemorrhages and cranial fractures. The results show that our method performs well in detecting these anomalies. Furthermore, we show that our method requires less memory than comparable approaches that involve image reconstruction. This is highly relevant for processing large 3D volumes, for instance, CT or MRI scans.
Optical coherence tomography (OCT) is a non-invasive 3D modality widely used in ophthalmology for imaging the retina. Achieving automated, anatomically coherent retinal layer segmentation on OCT is important for the detection and monitoring of different retinal diseases, like Age-related Macular Disease (AMD) or Diabetic Retinopathy. However, the majority of state-of-the-art layer segmentation methods are based on purely supervised deep-learning, requiring a large amount of pixel-level annotated data that is expensive and hard to obtain. With this in mind, we introduce a semi-supervised paradigm into the retinal layer segmentation task that makes use of the information present in large-scale unlabeled datasets as well as anatomical priors. In particular, a novel fully differentiable approach is used for converting surface position regression into a pixel-wise structured segmentation, allowing to use both 1D surface and 2D layer representations in a coupled fashion to train the model. In particular, these 2D segmentations are used as anatomical factors that, together with learned style factors, compose disentangled representations used for reconstructing the input image. In parallel, we propose a set of anatomical priors to improve network training when a limited amount of labeled data is available. We demonstrate on the real-world dataset of scans with intermediate and wet-AMD that our method outperforms state-of-the-art when using our full training set, but more importantly largely exceeds state-of-the-art when it is trained with a fraction of the labeled data.
The ability to separate signal from noise, and reason with clean abstractions, is critical to intelligence. With this ability, humans can efficiently perform real world tasks without considering all possible nuisance factors.How can artificial agents do the same? What kind of information can agents safely discard as noises? In this work, we categorize information out in the wild into four types based on controllability and relation with reward, and formulate useful information as that which is both controllable and reward-relevant. This framework clarifies the kinds information removed by various prior work on representation learning in reinforcement learning (RL), and leads to our proposed approach of learning a Denoised MDP that explicitly factors out certain noise distractors. Extensive experiments on variants of DeepMind Control Suite and RoboDesk demonstrate superior performance of our denoised world model over using raw observations alone, and over prior works, across policy optimization control tasks as well as the non-control task of joint position regression.
In this work, we propose a framework for single-view hand mesh reconstruction, which can simultaneously achieve high reconstruction accuracy, fast inference speed, and temporal coherence. Specifically, for 2D encoding, we propose lightweight yet effective stacked structures. Regarding 3D decoding, we provide an efficient graph operator, namely depth-separable spiral convolution. Moreover, we present a novel feature lifting module for bridging the gap between 2D and 3D representations. This module begins with a map-based position regression (MapReg) block to integrate the merits of both heatmap encoding and position regression paradigms for improved 2D accuracy and temporal coherence. Furthermore, MapReg is followed by pose pooling and pose-to-vertex lifting approaches, which transform 2D pose encodings to semantic features of 3D vertices. Overall, our hand reconstruction framework, called MobRecon, comprises affordable computational costs and miniature model size, which reaches a high inference speed of 83FPS on Apple A14 CPU. Extensive experiments on popular datasets such as FreiHAND, RHD, and HO3Dv2 demonstrate that our MobRecon achieves superior performance on reconstruction accuracy and temporal coherence. Our code is publicly available at https://github.com/SeanChenxy/HandMesh.
Deep learning networks have shown promising performance for accurate object localization in medial images, but require large amount of annotated data for supervised training, which is expensive and expertise burdensome. To address this problem, we present a one-shot framework for organ and landmark localization in volumetric medical images, which does not need any annotation during the training stage and could be employed to locate any landmarks or organs in test images given a support (reference) image during the inference stage. Our main idea comes from that tissues and organs from different human bodies have a similar relative position and context. Therefore, we could predict the relative positions of their non-local patches, thus locate the target organ. Our framework is composed of three parts: (1) A projection network trained to predict the 3D offset between any two patches from the same volume, where human annotations are not required. In the inference stage, it takes one given landmark in a reference image as a support patch and predicts the offset from a random patch to the corresponding landmark in the test (query) volume. (2) A coarse-to-fine framework contains two projection networks, providing more accurate localization of the target. (3) Based on the coarse-to-fine model, we transfer the organ boundingbox (B-box) detection to locating six extreme points along x, y and z directions in the query volume. Experiments on multi-organ localization from head-and-neck (HaN) CT volumes showed that our method acquired competitive performance in real time, which is more accurate and 10^5 times faster than template matching methods with the same setting. Code is available: https://github.com/LWHYC/RPR-Loc.