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.
Accurate per-object distance estimation is crucial in safety-critical applications such as autonomous driving, surveillance, and robotics. Existing approaches rely on two scales: local information (i.e., the bounding box proportions) or global information, which encodes the semantics of the scene as well as the spatial relations with neighboring objects. However, these approaches may struggle with long-range objects and in the presence of strong occlusions or unusual visual patterns. In this respect, our work aims to strengthen both local and global cues. Our architecture -- named DistFormer -- builds upon three major components acting jointly: i) a robust context encoder extracting fine-grained per-object representations; ii) a masked encoder-decoder module exploiting self-supervision to promote the learning of useful per-object features; iii) a global refinement module that aggregates object representations and computes a joint, spatially-consistent estimation. To evaluate the effectiveness of DistFormer, we conduct experiments on the standard KITTI dataset and the large-scale NuScenes and MOTSynth datasets. Such datasets cover various indoor/outdoor environments, changing weather conditions, appearances, and camera viewpoints. Our comprehensive analysis shows that DistFormer outperforms existing methods. Moreover, we further delve into its generalization capabilities, showing its regularization benefits in zero-shot synth-to-real transfer.
In this paper, we introduce an anchor-box free and single shot instance segmentation method, which is conceptually simple, fully convolutional and can be used as a mask prediction module for instance segmentation, by easily embedding it into most off-the-shelf detection methods. Our method, termed PolarMask, formulates the instance segmentation problem as instance center classification and dense distance regression in a polar coordinate. Moreover, we propose two effective approaches to deal with sampling high-quality center examples and optimization for dense distance regression, respectively, which can significantly improve the performance and simplify the training process. Without any bells and whistles, PolarMask achieves 32.9% in mask mAP with single-model and single-scale training/testing on challenging COCO dataset. For the first time, we demonstrate a much simpler and flexible instance segmentation framework achieving competitive accuracy. We hope that the proposed PolarMask framework can serve as a fundamental and strong baseline for single shot instance segmentation tasks. Code is available at: github.com/xieenze/PolarMask.