Canada

Attaining the equilibrium geometry of a catalyst-adsorbate system is key to fundamentally assessing its effective properties, such as adsorption energy. While machine learning methods with advanced representation or supervision strategies have been applied to boost and guide the relaxation processes of catalysis systems, existing methods that produce linearly aggregated geometry predictions are susceptible to edge representations ambiguity, and are therefore vulnerable to graph variations. In this paper, we present a novel graph neural network (GNN) supervision and prediction strategy DR-Label. Our approach mitigates the multiplicity of solutions in edge representation and encourages model predictions that are independent of graph structural variations. DR-Label first Deconstructs finer-grained equilibrium state information to the model by projecting the node-level supervision signal to each edge. Reversely, the model Reconstructs a more robust equilibrium state prediction by converting edge-level predictions to node-level via a sphere-fitting algorithm. When applied to three fundamentally different models, DR-Label consistently enhanced performance. Leveraging the graph structure invariance of the DR-Label strategy, we further propose DRFormer, which applied explicit intermediate positional update and achieves a new state-of-the-art performance on the Open Catalyst 2020 (OC20) dataset and the Cu-based single-atom alloys CO adsorption (SAA) dataset. We expect our work to highlight vital principles for advancing geometric GNN models for catalysis systems and beyond. Our code is available at https://github.com/bowenwang77/DR-Label

AAAI 2024

DR-Label: Label Deconstruction and Reconstruction of GNN Models for Catalysis Systems

environment & sustainability

graph-based machine learning

energy

geometric deep learning

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. 

Federated learning (FL) provides a decentralized machine learning paradigm where a server collaborates with a group of clients to learn a global model without accessing the clients' data. User heterogeneity is a significant challenge for FL, which together with the class-distribution imbalance further enhances the difficulty of FL. Great progress has been made in large vision-language models, such as Contrastive Language-Image Pre-training (CLIP), which paves a new way for image classification and object recognition. Inspired by the success of CLIP on few-shot and zero-shot learning, we use CLIP to optimize the federated learning between server and client models under its vision-language supervision. It is promising to mitigate the user heterogeneity and class-distribution balance due to the powerful cross-modality representation and rich open-vocabulary prior knowledge. In this paper, we propose the CLIP-guided FL (CLIP2FL) method on heterogeneous and long-tailed data. In CLIP2FL, the knowledge of the off-the-shelf CLIP model is transferred to the client-server models, and a bridge is built between the client and server. Specifically, for client-side learning, knowledge distillation is conducted between client models and CLIP to improve the ability of client-side feature representation. For server-side learning, in order to mitigate the heterogeneity and class-distribution imbalance, we generate federated features to retrain the server model. A prototype contrastive learning with the supervision of the text encoder of CLIP is introduced to generate federated features depending on the client-side gradients, and they are used to retrain a balanced server classifier. Extensive experimental results on several benchmarks demonstrate that CLIP2FL achieves impressive performance and effectively deals with data heterogeneity and long-tail distribution. The code is available at https://github.com/shijiangming1/CLIP2FL.

CLIP-Guided Federated Learning on Heterogeneity and Long-Tailed Data

Enhancing the generalization performance of neural networks remains a formidable challenge, due to the model selection trade-off between training error and generalization gap. To handle this challenge, we present a posterior optimization issue, specifically designed to reduce the generalization error of trained neural networks. To operationalize this concept, we propose eXtreme Boosting machine (XBoost) which consists of a statistical learner and a metaheuristic optimizer. The statistical learner reduces the model capacity and thus the generalization gap; the metaheuristic optimizer minimizes the training error in a gradient-free manner. The two components cooperate to reduce the generalization error of a fully trained neural network. Furthermore, the statistical learner alleviates the multicollinearity in the discriminative layer and enhances the generalization performance. The metaheuristic optimizer eliminates the reliance on gradient calculation and offers more flexibility in learning objective selection. Experiments demonstrate that XBM improves the generalization performance of various prevalent neural network backbones effectively.

Improving Neural Network Generalization on Data-Limited Regression with Doubly-Robust Boosting | VIDEO

Aspect-based sentiment analysis (ABSA) has attracted much attention due to its wide application scenarios. Most previous studies have focused solely on monolingual ABSA, posing a formidable challenge when extending ABSA applications to multilingual scenarios. In this paper, we study upgrading monolingual ABSA to cross-lingual ABSA. Existing methods usually exploit pre-trained cross-lingual language to model cross-lingual ABSA, and enhance the model with translation data. However, the low-resource languages might be under-represented during the pre-training phase, and the translation-enhanced methods heavily rely on the quality of the translation and label projection. Inspired by the observation that quantum entanglement can correlate multiple single systems, we map the monolingual expression to the quantum Hilbert space as a single quantum system, and then utilize quantum entanglement and quantum measurement to achieve cross-lingual ABSA. Specifically, we propose a quantum-inspired neural model named QPEN (short for quantum projection and quantum entanglement enhanced network). It is equipped with a proposed quantum projection module that projects aspects as quantum superposition on a complex-valued Hilbert space. Furthermore, a quantum entanglement module is proposed in QPEN to share language-specific features between different languages without transmission. We conducted simulation experiments on the classical computer, and experimental results on SemEval-2016 dataset demonstrate that our method achieves state-of-the-art performance in terms of F1-scores for five languages.

QPEN: Quantum Projection and Quantum Entanglement Enhanced Network for Cross-Lingual Aspect-Based Sentiment Analysis

High-resolution representation is essential for achieving good performance in human pose estimation models. To obtain such features, existing works utilize high-resolution input images or fine-grained image tokens. However, this dense high-resolution representation brings a significant computational burden. In this paper, we address the following question: "Only sparse human keypoint locations are detected for human pose estimation, is it really necessary to describe the whole image in a dense, high-resolution manner?" Based on dynamic transformer models, we propose a framework that only uses Sparse High-resolution Representations for human Pose estimation (SHaRPose). In detail, SHaRPose consists of two stages. At the coarse stage, the relations between image regions and keypoints are dynamically mined while a coarse estimation is generated. Then, a quality predictor is applied to decide whether the coarse estimation results should be refined. At the fine stage, SHaRPose builds sparse high-resolution representations only on the regions related to the keypoints and provides refined high-precision human pose estimations. Extensive experiments demonstrate the outstanding performance of the proposed method. Specifically, compared to the state-of-the-art method ViTPose, our model SHaRPose-Base achieves 77.4 AP (+0.5 AP) on the COCO validation set and 76.7 AP (+0.5 AP) on the COCO test-dev set, and infers at a speed of 1.4x faster than ViTPose-Base. Code is available at https://github.com/AnxQ/sharpose.

SHaRPose: Sparse High-Resolution Representation for Human Pose Estimation

Few-shot learning is a challenging task due to the limited availability of training samples. Recent few-shot learning studies with meta-learning and simple transfer learning methods have achieved promising performance. However, the feature extractor pre-trained with the upstream dataset may neglect the extraction of certain features which could be crucial for downstream tasks. In this study, inspired by the process of human learning in few-shot tasks, where humans not only observe the whole image (`global view') but also attend to various local image regions (`local view') for comprehensive understanding of detailed features, we propose a simple yet effective few-shot learning method called FeatWalk which can utilize the complementary nature of global and local views,  therefore providing an intuitive and effective solution to the problem of insufficient local information extraction from the pre-trained feature extractor. Our method can be easily and flexibly combined with various existing methods, further enhancing few-shot learning performance. Extensive experiments on multiple benchmark datasets consistently demonstrate the effectiveness and versatility of our method.

FeatWalk: Enhancing Few-Shot Classification through Local View Leveraging

A key problem in rule mining is automatically discovering the underlying tree-structured rules from large amounts of data. In this paper, we examine learning linear temporal logic on finite traces (LTLf) formulae, which is a tree structure syntactically and characterizes temporal properties semantically. Its core challenge is to bridge the gap between the concise tree-structured syntax and the complex LTLf semantics. Besides, the learning quality is threatened by the exploding search space and wrong search bias resulting from imperfect data. In this paper, we tackle the challenge by proposing an LTLf encoding method to parameterize a neural network so that the neural computation is able to simulate the inference of LTLf formulae. We first identify faithful LTLf encoding, a subclass of LTLf encoding, which has a one-to-one correspondence to LTLf formulae. Faithful encoding guarantees that the learned parameter assignment of the neural network can directly be interpreted to an LTLf formula. With such an encoding method, we then propose an end-to-end approach, TLTLf, to learn LTLf formulae through neural networks parameterized by our LTLf encoding method. Experimental results demonstrate that our approach achieves state-of-the-art performance with up to 7% improvement in accuracy in imperfect data and highlight the benefits of introducing the faithful LTLf encoding.

End-to-End Learning of LTLf Formulae by Faithful LTLf Encoding

Few-shot learning poses a formidable challenge as it necessitates effective recognition of novel classes based on a limited set of examples. Recent studies have sought to address the challenge of rare samples by tuning visual features through the utilization of external text prompts. However, the performance of these methods is constrained due to the inherent modality gap between the prompt text and image features. Instead of naively utilizing the external semantic information generated from text to guide the training of the image encoder, we propose a novel self-prompt mechanism (SPM) to adaptively adjust the neural network according to unseen data. Specifically, SPM involves a systematic selection of intrinsic semantic features generated by the image encoder across spatial and channel dimensions, thereby engendering self-prompt information. Subsequently, upon backpropagation of this self-prompt information to the deeper layers of the neural network, it effectively steers the network toward the learning and adaptation of new samples. Meanwhile, we propose a novel parameter-efficient tuning method that exclusively fine-tunes the parameters relevant to self-prompt (prompts are no more than 2% of the total parameters), and the incorporation of additional learnable parameters as self-prompt ensures the retention of prior knowledge through frozen encoder weights. Therefore, our method is highly suited for few-shot recognition tasks that require both information retention and adaptive adjustment of network parameters with limited labeling data constraints. Extensive experiments demonstrate the effectiveness of the proposed SPM in both 5-way 1-shot and 5-way 5-shot settings for standard single-domain and cross-domain few-shot recognition datasets, respectively. Our code is available at https://github.com/codeshop715/SPM.

Self-Prompt Mechanism for Few-Shot Image Recognition

Stock movement prediction serves an important role in quantitative trading. Despite advances in existing models that enhance stock movement prediction by incorporating stock relations, these prediction models face two limitations, i.e., constructing either insufficient or static stock relations, which fail to effectively capture the complex dynamic stock relations because such complex dynamic stock relations are influenced by various factors in the ever-changing financial market. To tackle the above limitations, we propose a novel stock movement prediction model ECHO-GL based on stock relations derived from earnings calls. ECHO-GL not only constructs comprehensive stock relations by exploiting the rich semantic information in the earnings calls but also captures the movement signals between related stocks based on multimodal and heterogeneous graph learning. Moreover, ECHO-GL customizes learnable stock stochastic processes based on the post earnings announcement drift (PEAD) phenomenon to generate the temporal stock price trajectory, which can be easily plugged into any investment strategy with different time horizons to meet investment demands. Extensive experiments on two financial datasets demonstrate the effectiveness of ECHO-GL on stock price movement prediction tasks together with high prediction accuracy and trading profitability.

ECHO-GL: Earnings Calls-Driven Heterogeneous Graph Learning for Stock Movement Prediction | VIDEO

Automatic polyp segmentation from colonoscopy videos is pivotal for advancing computer-aided screening and diagnostic systems. However, accurate and real-time video polyp segmentation (VPS) is a very challenging task due to low contrast between background and polyps and frame-to-frame dramatic variations in colonoscopy videos. We propose a novel embedding-unleashing framework consisting of a proposal-generative network (PGN) and an appearance-embedding network (AEN) to comprehensively address these challenges. Our framework, for the first time, models VPS as an appearance-level semantic embedding process to facilitate generate more global information to counteract background disturbances and dramatic variations. Specifically, PGN is a video segmentation network to obtain segmentation mask proposals, while AEN is a network we specially designed to produce appearance-level embedding semantics for PGN, thereby unleashing the capability of PGN in VPS. Our AEN consists of a cross-scale region linking (CRL) module and a cross-wise scale alignment (CSA) module. The former screens reliable background information against background disturbances by constructing linking of region semantics, while the latter performs the scale alignment to resist dramatic variations by modeling the center-perceived motion dependence with a cross-wise manner. We further introduce a parameter-free semantic interaction to embed the semantics of AEN into PGN to obtain the segmentation results. Extensive experiments on CVC-612 and SUN-SEG demonstrate that our approach achieves better performance than other state-of-the-art methods. Codes are available at https://github.com/zhixue-fang/EUVPS.

An Embedding-Unleashing Video Polyp Segmentation Framework via Region Linking and Scale Alignment

Recently, an enormous amount of research has emerged on multimodal knowledge graph completion (MKGC), which seeks to extract knowledge from multimodal data and predict the most plausible missing facts to complete a given multimodal knowledge graph (MKG). However, existing MKGC approaches largely ignore that visual information may introduce noise and lead to uncertainty when adding them to the traditional KG embeddings due to the contribution of each associated image to entity is different in diverse link scenarios. Moreover, treating each triple independently when learning entity embeddings leads to local structural and the whole graph information missing. To address these challenges, we propose a novel link aware fusion and aggregation based multimodal knowledge graph completion model named LAFA, which is composed of link aware fusion module and link aware aggregation module. The link aware fusion module alleviates noise of irrelevant visual information by calculating the importance between an entity and its associated images in different link scenarios, and fuses the visual and structural embeddings according to the importance through our proposed modality embedding fusion mechanism. The link aware aggregation module assigns neighbor structural information to a given central entity by calculating the importance between the entity and its neighbors, and aggregating the fused embeddings through linear combination according to the importance. Extensive experiments on standard datasets validate that LAFA can obtain state-of-the-art performance.

DR-Label: Label Deconstruction and Reconstruction of GNN Models for Catalysis Systems

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DR-Label: Label Deconstruction and Reconstruction of GNN Models for Catalysis Systems

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CLIP-Guided Federated Learning on Heterogeneity and Long-Tailed Data

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