Multi-View Subgraph Neural Networks: Self-Supervised Learning with Scarce Labeled Data

While graph neural networks (GNNs) have become the de-facto standard for graph-based node classification, they impose a strong assumption on the availability of sufficient labeled samples. This assumption restricts the classification performance of prevailing GNNs on many real-world applications suffering from low-data regimes. Specifically, features extracted from scarce labeled nodes could not provide sufficient supervision for the unlabeled samples, leading to severe over-fitting. In this work, we point out that leveraging subgraphs to capture long-range dependencies can augment the representation of a node with homophily properties, thus alleviating the low-data regime. However, prior works leveraging subgraphs fail to capture the long-range dependencies among nodes. To this end, we present a novel self-supervised learning framework, called multi-view subgraph neural networks (Muse), for handling long-range dependencies. In particular, we propose an information theory-based identification mechanism to identify two types of subgraphs from the views of input space and latent space, respectively. The former is to capture the local structure of the graph, while the latter captures the long-range dependencies among nodes. By fusing these two views of subgraphs, the learned representations can preserve the topological properties of the graph at large, including the local structure and long-range dependencies, thus maximizing their expressiveness for downstream node classification tasks. Experimental results show that Muse outperforms the alternative methods on node classification tasks with limited labeled data.

CausalBench: A Comprehensive Benchmark for Causal Learning Capability of Large Language Models

Causality reveals fundamental principles behind data distributions in real-world scenarios, and the capability of large language models (LLMs) to understand causality directly impacts their efficacy across explaining outputs, adapting to new evidence, and generating counterfactuals. With the proliferation of LLMs, the evaluation of this capacity is increasingly garnering attention. However, the absence of a comprehensive benchmark has rendered existing evaluation studies being straightforward, undiversified, and homogeneous. To address these challenges, this paper proposes a comprehensive benchmark, namely CausalBench, to evaluate the causality understanding capabilities of LLMs. Originating from the causal research community, CausalBench encompasses three causal learning-related tasks, which facilitate a convenient comparison of LLMs' performance with classic causal learning algorithms. Meanwhile, causal networks of varying scales and densities are integrated in CausalBench, to explore the upper limits of LLMs' capabilities across task scenarios of varying difficulty. Notably, background knowledge and structured data are also incorporated into CausalBench to thoroughly unlock the underlying potential of LLMs for long-text comprehension and prior information utilization. Based on CausalBench, this paper evaluates nineteen leading LLMs and unveils insightful conclusions in diverse aspects. Firstly, we present the strengths and weaknesses of LLMs and quantitatively explore the upper limits of their capabilities across various scenarios. Meanwhile, we further discern the adaptability and abilities of LLMs to specific structural networks and complex chain of thought structures. Moreover, this paper quantitatively presents the differences across diverse information sources and uncovers the gap between LLMs' capabilities in causal understanding within textual contexts and numerical domains.

Exploring the True Potential: Evaluating the Black-box Optimization Capability of Large Language Models

Large language models (LLMs) have gained widespread popularity and demonstrated exceptional performance not only in natural language processing (NLP) tasks but also in non-linguistic domains. Their potential as artificial general intelligence extends beyond NLP, showcasing promising capabilities in diverse optimization scenarios. Despite this rising trend, whether the integration of LLMs into these black-box optimization problems is genuinely beneficial remains unexplored. This paper endeavors to tackle this issue by offering deeper insights into the potential of LLMs in optimization tasks through a comprehensive investigation. Our approach involves a comprehensive evaluation, covering both discrete and continuous optimization problems, aiming to assess the efficacy and distinctive characteristics that LLMs bring to the realm of optimization. Our findings reveal both the limitations and advantages of LLMs in optimization. On one hand, despite consuming the significant power required to run the model, LLMs exhibit subpar performance and lack desirable properties in pure numerical tasks, primarily due to a mismatch between the problem domain and their processing capabilities. On the other hand, although LLMs may not be ideal for traditional numerical optimization, their potential in broader optimization contexts remains promising. LLMs exhibit the ability to solve problems in non-numerical domains and can leverage heuristics from the prompt to enhance their performance. To the best of our knowledge, this work presents the first systematic evaluation of LLMs for numerical optimization, offering a progressive, wide-coverage, and behavioral analysis. Our findings pave the way for a deeper understanding of LLMs' role in optimization and guide future application in diverse scenarios for LLMs.

Diffusion-Driven Domain Adaptation for Generating 3D Molecules

Can we train a molecule generator that can generate 3D molecules from a new domain, circumventing the need to collect data? This problem can be cast as the problem of domain adaptive molecule generation. This work presents a novel and principled diffusion-based approach, called GADM, that allows shifting a generative model to desired new domains without the need to collect even a single molecule. As the domain shift is typically caused by the structure variations of molecules, e.g., scaffold variations, we leverage a designated equivariant masked autoencoder (MAE) along with various masking strategies to capture the structural-grained representations of the in-domain varieties. In particular, with an asymmetric encoder-decoder module, the MAE can generalize to unseen structure variations from the target domains. These structure variations are encoded with an equivariant encoder and treated as domain supervisors to control denoising. We show that, with these encoded structural-grained domain supervisors, GADM can generate effective molecules within the desired new domains. We conduct extensive experiments across various domain adaptation tasks over benchmarking datasets. We show that our approach can improve up to 65.6% in terms of success rate defined based on molecular validity, uniqueness, and novelty compared to alternative baselines.

How Multimodal Integration Boost the Performance of LLM for Optimization: Case Study on Capacitated Vehicle Routing Problems

Recently, large language models (LLMs) have notably positioned them as capable tools for addressing complex optimization challenges. Despite this recognition, a predominant limitation of existing LLM-based optimization methods is their struggle to capture the relationships among decision variables when relying exclusively on numerical text prompts, especially in high-dimensional problems. Keeping this in mind, we first propose to enhance the optimization performance using multimodal LLM capable of processing both textual and visual prompts for deeper insights of the processed optimization problem. This integration allows for a more comprehensive understanding of optimization problems, akin to human cognitive processes. We have developed a multimodal LLM-based optimization framework that simulates human problem-solving workflows, thereby offering a more nuanced and effective analysis. The efficacy of this method is evaluated through extensive empirical studies focused on a well-known combinatorial optimization problem, i.e., capacitated vehicle routing problem. The results are compared against those obtained from the LLM-based optimization algorithms that rely solely on textual prompts, demonstrating the significant advantages of our multimodal approach.

Scaling Supervised Local Learning with Augmented Auxiliary Networks

Deep neural networks are typically trained using global error signals that backpropagate (BP) end-to-end, which is not only biologically implausible but also suffers from the update locking problem and requires huge memory consumption. Local learning, which updates each layer independently with a gradient-isolated auxiliary network, offers a promising alternative to address the above problems. However, existing local learning methods are confronted with a large accuracy gap with the BP counterpart, particularly for large-scale networks. This is due to the weak coupling between local layers and their subsequent network layers, as there is no gradient communication across layers. To tackle this issue, we put forward an augmented local learning method, dubbed AugLocal. AugLocal constructs each hidden layer's auxiliary network by uniformly selecting a small subset of layers from its subsequent network layers to enhance their synergy. We also propose to linearly reduce the depth of auxiliary networks as the hidden layer goes deeper, ensuring sufficient network capacity while reducing the computational cost of auxiliary networks. Our extensive experiments on four image classification datasets (i.e., CIFAR-10, SVHN, STL-10, and ImageNet) demonstrate that AugLocal can effectively scale up to tens of local layers with a comparable accuracy to BP-trained networks while reducing GPU memory usage by around 40%. The proposed AugLocal method, therefore, opens up a myriad of opportunities for training high-performance deep neural networks on resource-constrained platforms.Code is available at https://github.com/ChenxiangMA/AugLocal.

Efficient Online Learning for Networks of Two-Compartment Spiking Neurons

The brain-inspired Spiking Neural Networks (SNNs) have garnered considerable research interest due to their superior performance and energy efficiency in processing temporal signals. Recently, a novel multi-compartment spiking neuron model, namely the Two-Compartment LIF (TC-LIF) model, has been proposed and exhibited a remarkable capacity for sequential modelling. However, training the TC-LIF model presents challenges stemming from the large memory consumption and the issue of gradient vanishing associated with the Backpropagation Through Time (BPTT) algorithm. To address these challenges, online learning methodologies emerge as a promising solution. Yet, to date, the application of online learning methods in SNNs has been predominantly confined to simplified Leaky Integrate-and-Fire (LIF) neuron models. In this paper, we present a novel online learning method specifically tailored for networks of TC-LIF neurons. Additionally, we propose a refined TC-LIF neuron model called Adaptive TC-LIF, which is carefully designed to enhance temporal information integration in online learning scenarios. Extensive experiments, conducted on various sequential benchmarks, demonstrate that our approach successfully preserves the superior sequential modeling capabilities of the TC-LIF neuron while incorporating the training efficiency and hardware friendliness of online learning. As a result, it offers a multitude of opportunities to leverage neuromorphic solutions for processing temporal signals.

Evolutionary Computation in the Era of Large Language Model: Survey and Roadmap

Large Language Models (LLMs), built upon Transformer-based architectures with massive pretraining on diverse data, have not only revolutionized natural language processing but also extended their prowess to various domains, marking a significant stride towards artificial general intelligence. The interplay between LLMs and Evolutionary Algorithms (EAs), despite differing in objectives and methodologies, reveals intriguing parallels, especially in their shared optimization nature, black-box characteristics, and proficiency in handling complex problems. Meanwhile, EA can not only provide an optimization framework for LLM's further enhancement under black-box settings but also empower LLM with flexible global search and iterative mechanism in applications. On the other hand, LLM's abundant domain knowledge enables EA to perform smarter searches, while its text processing capability assist in deploying EA across various tasks. Based on their complementary advantages, this paper presents a comprehensive review and forward-looking roadmap, categorizing their mutual inspiration into LLM-enhanced evolutionary optimization and EA-enhanced LLM. Some integrated synergy methods are further introduced to exemplify the amalgamation of LLMs and EAs in various application scenarios, including neural architecture search, code generation, software engineering, and text generation. As the first comprehensive review specifically focused on the EA research in the era of LLMs, this paper provides a foundational stepping stone for understanding and harnessing the collaborative potential of LLMs and EAs. By presenting a comprehensive review, categorization, and critical analysis, we contribute to the ongoing discourse on the cross-disciplinary study of these two powerful paradigms. The identified challenges and future directions offer guidance to unlock the full potential of this innovative collaboration.

Towards Multi-Objective High-Dimensional Feature Selection via Evolutionary Multitasking

Evolutionary Multitasking (EMT) paradigm, an emerging research topic in evolutionary computation, has been successfully applied in solving high-dimensional feature selection (FS) problems recently. However, existing EMT-based FS methods suffer from several limitations, such as a single mode of multitask generation, conducting the same generic evolutionary search for all tasks, relying on implicit transfer mechanisms through sole solution encodings, and employing single-objective transformation, which result in inadequate knowledge acquisition, exploitation, and transfer. To this end, this paper develops a novel EMT framework for multiobjective high-dimensional feature selection problems, namely MO-FSEMT. In particular, multiple auxiliary tasks are constructed by distinct formulation methods to provide diverse search spaces and information representations and then simultaneously addressed with the original task through a multi-slover-based multitask optimization scheme. Each task has an independent population with task-specific representations and is solved using separate evolutionary solvers with different biases and search preferences. A task-specific knowledge transfer mechanism is designed to leverage the advantage information of each task, enabling the discovery and effective transmission of high-quality solutions during the search process. Comprehensive experimental results demonstrate that our MO-FSEMT framework can achieve overall superior performance compared to the state-of-the-art FS methods on 26 datasets. Moreover, the ablation studies verify the contributions of different components of the proposed MO-FSEMT.

AS-LLM: When Algorithm Selection Meets Large Language Model

Algorithm selection aims to identify the most suitable algorithm for solving a specific problem before execution, which has become a critical process of the AutoML. Current mainstream algorithm selection techniques rely heavily on feature representations of various problems and employ the performance of each algorithm as supervised information. However, there is a significant research gap concerning the consideration of algorithm features. This gap is primarily attributed to the inherent complexity of algorithms, making it particularly challenging to find a universally effective feature extraction method that is applicable across a diverse range of algorithms. Unfortunately, neglecting this aspect undoubtedly impacts the accuracy of algorithm selection and indirectly necessitates an increased volume of problem data for training purposes. This paper takes a significant stride towards addressing this gap by proposing an approach that integrates algorithm representation into the algorithm selection process. Specifically, our proposed model employs distinct modules to extract representations of both problems and algorithms, where the algorithm representation leverages the capabilities of pre-trained LLMs in the realm of code comprehension. Following the extraction of embedding vectors for both algorithms and problems, the most suitable algorithm is determined through calculations of matching degrees. Our experiments not only validate the effectiveness of the proposed model but also showcase the performance of different embedded pre-trained LLMs, which suggests that the proposed algorithm selection framework holds the potential to serve as a baseline task for evaluating the code representation capabilities of LLMs.