Single-frame InfraRed Small Target (SIRST) detection has been a challenging task due to a lack of inherent characteristics, imprecise bounding box regression, a scarcity of real-world datasets, and sensitive localization evaluation. In this paper, we propose a comprehensive solution to these challenges. First, we find that the existing anchor-free label assignment method is prone to mislabeling small targets as background, leading to their omission by detectors. To overcome this issue, we propose an all-scale pseudo-box-based label assignment scheme that relaxes the constraints on scale and decouples the spatial assignment from the size of the ground-truth target. Second, motivated by the structured prior of feature pyramids, we introduce the one-stage cascade refinement network (OSCAR), which uses the high-level head as soft proposals for the low-level refinement head. This allows OSCAR to process the same target in a cascade coarse-to-fine manner. Finally, we present a new research benchmark for infrared small target detection, consisting of the SIRST-V2 dataset of real-world, high-resolution single-frame targets, the normalized contrast evaluation metric, and the DeepInfrared toolkit for detection. We conduct extensive ablation studies to evaluate the components of OSCAR and compare its performance to state-of-the-art model-driven and data-driven methods on the SIRST-V2 benchmark. Our results demonstrate that a top-down cascade refinement framework can improve the accuracy of infrared small target detection without sacrificing efficiency. The DeepInfrared toolkit, dataset, and trained models are available at https://github.com/YimianDai/open-deepinfrared to advance further research in this field.
The computational method of discrete dislocation dynamics (DDD), used as a coarse-grained model of true atomistic dynamics of lattice dislocations, has become of powerful tool to study metal plasticity arising from the collective behavior of dislocations. As a mesoscale approach, motion of dislocations in the DDD model is prescribed via the mobility law; a function which specifies how dislocation lines should respond to the driving force. However, the development of traditional hand-crafted mobility laws can be a cumbersome task and may involve detrimental simplifications. Here we introduce a machine-learning (ML) framework to streamline the development of data-driven mobility laws which are modeled as graph neural networks (GNN) trained on large-scale Molecular Dynamics (MD) simulations of crystal plasticity. We illustrate our approach on BCC tungsten and demonstrate that our GNN mobility implemented in large-scale DDD simulations accurately reproduces the challenging tension/compression asymmetry observed in ground-truth MD simulations while correctly predicting the flow stress at lower straining rate conditions unseen during training, thereby demonstrating the ability of our method to learn relevant dislocation physics. Our DDD+ML approach opens new promising avenues to improve fidelity of the DDD model and to incorporate more complex dislocation motion behaviors in an automated way, providing a faithful proxy for dislocation dynamics several orders of magnitude faster than ground-truth MD simulations.
We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iteratively subtracts thermal noises or perturbations in atomic positions using a denoising score function trained on synthetically noised but otherwise perfect crystal lattices. The resulting denoised structures clearly reveal underlying crystal order while retaining disorder associated with crystal defects. Purely geometric, agnostic to interatomic potentials, and trained without inputs from explicit simulations, our denoiser can be applied to simulation data generated from vastly different interatomic interactions. The denoiser is shown to improve existing classification methods such as common neighbor analysis and polyhedral template matching, reaching perfect classification accuracy on a recent benchmark dataset of thermally perturbed structures up to the melting point. Demonstrated here in a wide variety of atomistic simulation contexts, the denoiser is general, robust, and readily extendable to delineate order from disorder in structurally and chemically complex materials.
Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the computational cost of DDD simulations remains a bottleneck that limits its range of applicability. Here, we introduce a new DDD-GNN framework in which the expensive time-integration of dislocation motion is entirely substituted by a graph neural network (GNN) model trained on DDD trajectories. As a first application, we demonstrate the feasibility and potential of our method on a simple yet relevant model of a dislocation line gliding through an array of obstacles. We show that the DDD-GNN model is stable and reproduces very well unseen ground-truth DDD simulation responses for a range of straining rates and obstacle densities, without the need to explicitly compute nodal forces or dislocation mobilities during time-integration. Our approach opens new promising avenues to accelerate DDD simulations and to incorporate more complex dislocation motion behaviors.
Learning to generate a task-aware base learner proves a promising direction to deal with few-shot learning (FSL) problem. Existing methods mainly focus on generating an embedding model utilized with a fixed metric (eg, cosine distance) for nearest neighbour classification or directly generating a linear classier. However, due to the limited discriminative capacity of such a simple metric or classifier, these methods fail to generalize to challenging cases appropriately. To mitigate this problem, we present a novel deep metric meta-generation method that turns to an orthogonal direction, ie, learning to adaptively generate a specific metric for a new FSL task based on the task description (eg, a few labelled samples). In this study, we structure the metric using a three-layer deep attentive network that is flexible enough to produce a discriminative metric for each task. Moreover, different from existing methods that utilize an uni-modal weight distribution conditioned on labelled samples for network generation, the proposed meta-learner establishes a multi-modal weight distribution conditioned on cross-class sample pairs using a tailored variational autoencoder, which can separately capture the specific inter-class discrepancy statistics for each class and jointly embed the statistics for all classes into metric generation. By doing this, the generated metric can be appropriately adapted to a new FSL task with pleasing generalization performance. To demonstrate this, we test the proposed method on four benchmark FSL datasets and gain surprisingly obvious performance improvement over state-of-the-art competitors, especially in the challenging cases, eg, improve the accuracy from 26.14% to 46.69% in the 20-way 1-shot task on miniImageNet, while improve the accuracy from 45.2% to 68.72% in the 5-way 1-shot task on FC100. Code is available: https://github.com/NWPUZhoufei/DAM.
Daniel Schwalbe-Koda, Sebastien Hamel, Babak Sadigh et al.
An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets. However, atomistic ML often relies on unsupervised learning or model predictions to analyze information contents from simulation or training data. Here, we introduce a theoretical framework that provides a rigorous, model-free tool to quantify information contents in atomistic simulations. We demonstrate that the information entropy of a distribution of atom-centered environments explains known heuristics in ML potential developments, from training set sizes to dataset optimality. Using this tool, we propose a model-free UQ method that reliably predicts epistemic uncertainty and detects out-of-distribution samples, including rare events in systems such as nucleation. This method provides a general tool for data-driven atomistic modeling and combines efforts in ML, simulations, and physical explainability.
Model ensembles are effective tools for estimating prediction uncertainty in deep learning atomistic force fields. However, their widespread adoption is hindered by high computational costs and overconfident error estimates. In this work, we address these challenges by leveraging distributions of per-sample errors obtained during training and employing a distance-based similarity search in the model latent space. Our method, which we call LTAU, efficiently estimates the full probability distribution function (PDF) of errors for any test point using the logged training errors, achieving speeds that are 2--3 orders of magnitudes faster than typical ensemble methods and allowing it to be used for tasks where training or evaluating multiple models would be infeasible. We apply LTAU towards estimating parametric uncertainty in atomistic force fields (LTAU-FF), demonstrating that its improved ensemble diversity produces well-calibrated confidence intervals and predicts errors that correlate strongly with the true errors for data near the training domain. Furthermore, we show that the errors predicted by LTAU-FF can be used in practical applications for detecting out-of-domain data, tuning model performance, and predicting failure during simulations. We believe that LTAU will be a valuable tool for uncertainty quantification (UQ) in atomistic force fields and is a promising method that should be further explored in other domains of machine learning.