Canada

Machine learning techniques, especially in the realm of materials design, hold immense promise in predicting the properties of crystal materials and aiding in the discovery of novel crystals with desirable traits. However, crystals possess unique geometric constraints—namely, E(3) invariance for primitive cell and periodic invariance—which need to be accurately reflected in crystal representations. Though past research has explored various construction techniques to preserve periodic invariance in crystal representations, their robustness remains inadequate. Furthermore, effectively capturing angular information within 3D crystal structures continues to pose a significant challenge for graph-based approaches. This study introduces novel solutions to these challenges. We first present a graph construction method that robustly encodes periodic invariance and a strategy to capture angular information in neural networks without compromising efficiency. We further introduce CrystalFormer, a pioneering graph transformer architecture that emphasizes angle preservation and enhances long-range information. Through comprehensive evaluation, we verify our model&#39;s superior performance in 5 crystal prediction tasks, reaffirming the efficiency of our proposed methods.

AAAI 2024

Conformal Crystal Graph Transformer with Robust Encoding of Periodic Invariance

computational sustainability

ai for materials sciences

graph machine learning

Machine learning techniques, especially in the realm of materials design, hold immense promise in predicting the properties of crystal materials and aiding in the discovery of novel crystals with desirable traits. However, crystals possess unique geometric constraints—namely, E(3) invariance for primitive cell and periodic invariance—which need to be accurately reflected in crystal representations. Though past research has explored various construction techniques to preserve periodic invariance in crystal representations, their robustness remains inadequate. Furthermore, effectively capturing angular information within 3D crystal structures continues to pose a significant challenge for graph-based approaches. This study introduces novel solutions to these challenges. We first present a graph construction method that robustly encodes periodic invariance and a strategy to capture angular information in neural networks without compromising efficiency. We further introduce CrystalFormer, a pioneering graph transformer architecture that emphasizes angle preservation and enhances long-range information. Through comprehensive evaluation, we verify our model's superior performance in 5 crystal prediction tasks, reaffirming the efficiency of our proposed methods.

technical paper

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.<br><br><br><br>

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

The open sourcing of large amounts of image data promotes the development of deep learning techniques. Along with this comes the privacy risk of these image datasets being exploited by unauthorized third parties to train deep learning models for commercial or illegal purposes. To avoid the abuse of data, a poisoning-based technique, "unlearnable example", has been proposed to significantly degrade the generalization performance of models by adding imperceptible noise to the data. To further enhance its robustness against adversarial training, existing works leverage iterative adversarial training on both the defensive noise and the surrogate model. However, it still remains unknown whether the robustness of unlearnable examples primarily comes from the effect of enhancement in the surrogate model or the defensive noise. Observing that simply removing the adversarial noise on the training process of the defensive noise can improve the performance of robust unlearnable examples, we identify that solely the surrogate model's robustness contributes to the performance. Furthermore, we found a negative correlation exists between the robustness of defensive noise and the protection performance, indicating defensive noise's instability issue. Motivated by this, to further boost the robust unlearnable example, we introduce Stable Error-Minimizing noise (SEM), which trains the defensive noise against random perturbation instead of the time-consuming adversarial perturbation to improve the stability of defensive noise. Through comprehensive experiments, we demonstrate that SEM achieves a new state-of-the-art performance on CIFAR-10, CIFAR-100, and ImageNet Subset regarding both effectiveness and efficiency. The code is available at https://github.com/liuyixin-louis/Stable-Unlearnable-Example.

Stable Unlearnable Example: Enhancing the Robustness of Unlearnable Examples via Stable Error-Minimizing Noise | VIDEO

Transformer has shown outstanding performance on image denoising, but the existing Transformer methods for image denoising are with the large model size and high computational complexity, which is unfriendly to resource-constrained devices. In this paper, we propose a Lightweight Image Denoising Transformer method (LIDFormer) based on Triple Multi-Dconv Head Transposed Attention (TMDTA) to boost computational efficiency. LIDFormer firstly implements Discrete Wavelet Transform (DWT), which transforms the input image into a low-frequency space, greatly reducing the computational complexity of image denoising. However, the low-frequecy image is lack of fine-feature information which degrades the denoising performance. To handle this problem, we introduce the Complementary Periodic Feature Reusing (CPFR) scheme for aggregating the shallow-layer features and the deep-layer features. Furthermore, TMDTA is proposed to integrate global context along three dimensions, thereby enhancing the ability of global feature representation. Note that our method can be applied as a baseline for both convolutional neural networks and Transformers. Extensive experiments on several benchmarks demonstrate that the proposed LIDFormer achieves a better trade-off between high performance and low computational complexity on real-world image denoising tasks.

Efficient Lightweight Image Denoising with Triple Attention Transformer

As a combination of emerging multi-view learning methods and traditional multi-label classification tasks, multi-view multi-label classification has shown broad application prospects. The diverse semantic information contained in heterogeneous data effectively enables the further development of multi-label classification. However, the widespread incompleteness problem on multi-view features and labels greatly hinders the practical application of multi-view multi-label classification. Therefore, in this paper, we propose an attention-induced missing instances imputation technique to enhance the generalization ability of the model. Different from existing incomplete multi-view completion methods, we attempt to approximate the latent features of missing instances in embedding space according to cross-view joint attention, instead of recovering missing views in kernel space or original feature space. Accordingly, multi-view completed features are dynamically weighted by the confidence derived from joint attention in the late fusion phase. In addition, we propose a multi-view multi-label classification framework based on label-semantic feature learning, utilizing the statistical weak label correlation matrix and graph attention network to guide the learning process of label-specific features. Finally, our model is compatible with missing multi-view and partial multi-label data simultaneously and extensive experiments on five datasets confirm the advancement and effectiveness of our embedding imputation method and multi-view multi-label classification model.

Attention-Induced Embedding Imputation for Incomplete Multi-View Partial Multi-Label Classification

Incomplete multi-view clustering has attracted much attention due to its ability to handle partial multi-view data. Recently, similarity-based methods have been developed to explore the complete relationship among incomplete multi-view data. Although widely applied to partial scenarios, most of the existing approaches are still faced with two limitations. Firstly, fusing similarities constructed individually on each view fails to yield a complete unified similarity. Moreover, incomplete similarity generation may lead to anomalous similarity values with column sum constraints, affecting the final clustering results. To solve the above challenging issues, we propose a Sample-level Cross-view Similarity Learning (SCSL) method for Incomplete Multi-view Clustering. Specifically, we project all samples to the same dimension and simultaneously construct a complete similarity matrix across views based on the inter-view sample relationship and the intra-view sample relationship. In addition, a simultaneously learning consensus representation ensures the validity of the projection, which further enhances the quality of the similarity matrix through the graph Laplacian regularization. Experimental results on six benchmark datasets demonstrate the ability of SCSL in processing incomplete multi-view clustering tasks. Our code is publicly available at https://github.com/Tracesource/SCSL.

Sample-Level Cross-View Similarity Learning for Incomplete Multi-View Clustering

Despite achieving impressive performance, current methods for detecting gaze targets, which depend on visual saliency and spatial scene geometry, continue to face challenges when it comes to detecting gaze targets within intricate image backgrounds. One of the primary reasons for this lies in the oversight of the intricate connection between human attention and activity cues. In this study, we introduce an innovative approach that amalgamates the visual saliency detection with the body-part & object interaction both guided by the soft gaze attention. This fusion enables precise and dependable detection of gaze targets amidst intricate image backgrounds. Our approach attains state-of-the-art performance on both the Gazefollow benchmark and the GazeVideoAttn benchmark. In comparison to recent methods that rely on intricate 3D reconstruction of a single input image, our approach, which solely leverages 2D image information, still exhibits a substantial lead across all evaluation metrics, positioning it closer to human-level performance. These outcomes underscore the potent effectiveness of our proposed method in the gaze target detection task.

Gaze Target Detection by Merging Human Attention and Activity Cues

Solving partial differential equations (PDEs) has been a fundamental problem in computational science and of wide applications for both scientific and engineering research. Due to its universal approximation property, neural network is widely used to approximate the solutions of PDEs. However, existing works are incapable of solving high-order PDEs due to insufficient calculation accuracy of higher-order derivatives, and the final network is a black box without explicit explanation. To address these issues, we propose a deep learning framework to solve high-order PDEs, named SHoP. Specifically, we derive the high-order derivative rule for neural network, to get the derivatives quickly and accurately; moreover, we expand the network into a Taylor series, providing an explicit solution for the PDEs. We conduct experimental validations four high-order PDEs with different dimensions, showing that we can solve high-order PDEs efficiently and accurately. The source code can be found at https://github.com/HarryPotterXTX/SHoP.git.

SHoP: A Deep Learning Framework for Solving High-Order Partial Differential Equations | VIDEO

Attention-based graph neural networks have made great progress in feature matching. However, the literature lacks a comprehensive understanding of how the attention mechanism operates for feature matching. In this paper, we rethink cross- and self-attention from the viewpoint of traditional feature matching and filtering. To facilitate the learning of matching and filtering, we incorporate the similarity of descriptors into cross-attention and relative positions into self-attention. In this way, the attention can concentrate on learning residual matching and filtering functions with reference to the basic functions of measuring visual and spatial correlation. Moreover, we leverage descriptor similarity and relative positions to extract inter- and intra-neighbors. Then sparse attention for each point can be performed only within its neighborhoods to acquire higher computation efficiency. Extensive experiments, including feature matching, pose estimation and visual localization, confirm the superiority of the proposed method. Our codes are available at https://github.com/ACuOoOoO/ResMatch.

ResMatch: Residual Attention Learning for Feature Matching

Object detection in dark conditions has always been a great challenge due to the complex formation process of low-light images. Currently, the mainstream methods usually adopt domain adaptation with Teacher-Student architecture to solve the dark object detection problem, and they imitate the dark conditions by using non-learnable data augmentation strategies on the annotated source daytime images. Note that these methods neglected to model the intrinsic imaging process, i.e. image signal processing (ISP), which is important for camera sensors to generate low-light images. To solve the above problems, in this paper, we propose a novel method named ISP-Teacher for dark object detection by exploring Teacher-Student architecture from a new perspective (i.e. self-supervised learning based ISP degradation). Specifically, we first design a day-to-night transformation module that consistent with the ISP pipeline of the camera sensors (ISP-DTM) to make the augmented images look more in line with the natural low-light images captured by cameras, and the ISP-related parameters are learned in a self-supervised manner. Moreover, to avoid the conflict between the ISP degradation and detection tasks in a shared encoder, we propose a disentanglement regularization (DR) that minimizes the absolute value of cosine similarity to disentangle two tasks and push two gradients vectors as orthogonal as possible. Extensive experiments conducted on two benchmarks show the effectiveness of our method in dark object detection. In particular, ISP-Teacher achieves an improvement of +2.4% AP and +3.3% AP over the SOTA method on BDD100k and SHIFT datasets, respectively. The code can be found at https://github.com/zhangyin1996/ISP-Teacher.

ISP-Teacher:Image Signal Process with Disentanglement Regularization for Unsupervised Domain Adaptive Dark Object Detection

The filter bubble is a notorious issue in Recommender Systems (RSs), which describes the phenomenon whereby users are exposed to a limited and narrow range of information or content that reinforces their existing dominant preferences and beliefs. This results in a lack of exposure to diverse and varied content. Many existing works have predominantly examined filter bubbles in static or relatively-static recommendation settings. However, filter bubbles will be continuously intensified over time due to the feedback loop between the user and the system in the real-world online recommendation. To address these issues, we propose a novel paradigm, Multi-Facet Preference Learning for Pricking Filter Bubbles in Conversational Recommender System (FacetCRS), which aims to burst filter bubbles in the conversational recommender system (CRS) through timely user-item interactions via natural language conversations. By considering diverse user preferences and intentions, FacetCRS automatically model user preference into multi-facets, including entity-, word-, context-, and review-facet, to capture diverse and dynamic user preferences to prick filter bubbles in the CRS. It is an end-to-end CRS framework to adaptively learn representations of various levels of preference facet and diverse types of external knowledge. Extensive experiments on two publicly available benchmark datasets demonstrate that our proposed method achieves state-of-the-art performance in mitigating filter bubbles and enhancing recommendation quality in CRS.

FacetCRS: Multi-Faceted Preference Learning for Pricking Filter Bubbles in Conversational Recommender System

The problem of sample complexity of online reinforcement learning is often studied in the literature without taking into account any partial knowledge about the system dynamics that could potentially accelerate the learning process. In this paper, we study the sample complexity of online Q-learning methods when some prior knowledge about the dynamics is available or can be learned efficiently. We focus on systems that evolve according to an additive disturbance model of the form S_{h+1} = ƒ(S_h, A_h) + W_h, where ƒ represents the underlying system dynamics, and W_h are unknown disturbances independent of states and actions. In the setting of finite episodic Markov decision processes with S states, A actions, and episode length H, we present an optimistic Q-learning algorithm that achieves Õ(Poly(H)√T) regret under perfect knowledge of ƒ, where T is the total number of interactions with the system. This is in contrast to the typical Õ(Poly(H)√SAT) regret for existing Q-learning methods. Further, if only a noisy estimate \hat{ƒ} of ƒ is available, our method can learn an approximately optimal policy in a number of samples that is independent of the cardinalities of state and action spaces. The sub-optimality gap depends on the approximation error \hat{ƒ}−ƒ, as well as the Lipschitz constant of the corresponding optimal value function. Our approach does not require modeling of the transition probabilities and enjoys the same memory complexity as model-free methods.

Conformal Crystal Graph Transformer with Robust Encoding of Periodic Invariance

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Conformal Crystal Graph Transformer with Robust Encoding of Periodic Invariance

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Stable Unlearnable Example: Enhancing the Robustness of Unlearnable Examples via Stable Error-Minimizing Noise | VIDEO

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RESOURCES

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