ICML Topological Deep Learning Challenge 2024: Beyond the Graph Domain

This paper describes the 2nd edition of the ICML Topological Deep Learning Challenge that was hosted within the ICML 2024 ELLIS Workshop on Geometry-grounded Representation Learning and Generative Modeling (GRaM). The challenge focused on the problem of representing data in different discrete topological domains in order to bridge the gap between Topological Deep Learning (TDL) and other types of structured datasets (e.g. point clouds, graphs). Specifically, participants were asked to design and implement topological liftings, i.e. mappings between different data structures and topological domains --like hypergraphs, or simplicial/cell/combinatorial complexes. The challenge received 52 submissions satisfying all the requirements. This paper introduces the main scope of the challenge, and summarizes the main results and findings.

Multi-scale Conditional Generative Modeling for Microscopic Image Restoration

The advance of diffusion-based generative models in recent years has revolutionized state-of-the-art (SOTA) techniques in a wide variety of image analysis and synthesis tasks, whereas their adaptation on image restoration, particularly within computational microscopy remains theoretically and empirically underexplored. In this research, we introduce a multi-scale generative model that enhances conditional image restoration through a novel exploitation of the Brownian Bridge process within wavelet domain. By initiating the Brownian Bridge diffusion process specifically at the lowest-frequency subband and applying generative adversarial networks at subsequent multi-scale high-frequency subbands in the wavelet domain, our method provides significant acceleration during training and sampling while sustaining a high image generation quality and diversity on par with SOTA diffusion models. Experimental results on various computational microscopy and imaging tasks confirm our method's robust performance and its considerable reduction in its sampling steps and time. This pioneering technique offers an efficient image restoration framework that harmonizes efficiency with quality, signifying a major stride in incorporating cutting-edge generative models into computational microscopy workflows.

Exploring Edge Probability Graph Models Beyond Edge Independency: Concepts, Analyses, and Algorithms

Desirable random graph models (RGMs) should (i) be tractable so that we can compute and control graph statistics, and (ii) generate realistic structures such as high clustering (i.e., high subgraph densities). A popular category of RGMs (e.g., Erdos-Renyi and stochastic Kronecker) outputs edge probabilities, and we need to realize (i.e., sample from) the edge probabilities to generate graphs. Typically, each edge (in)existence is assumed to be determined independently. However, with edge independency, RGMs theoretically cannot produce high subgraph densities unless they "replicate" input graphs. In this work, we explore realization beyond edge independence that can produce more realistic structures while ensuring high tractability. Specifically, we propose edge-dependent realization schemes called binding and derive closed-form tractability results on subgraph (e.g., triangle) densities in graphs generated with binding. We propose algorithms for graph generation with binding and parameter fitting of binding. We empirically validate that binding exhibits high tractability and generates realistic graphs with high clustering, significantly improving upon existing RGMs assuming edge independency.

A structure-aware framework for learning device placements on computation graphs

Existing approaches for device placement ignore the topological features of computation graphs and rely mostly on heuristic methods for graph partitioning. At the same time, they either follow a grouper-placer or an encoder-placer architecture, which requires understanding the interaction structure between code operations. To bridge the gap between encoder-placer and grouper-placer techniques, we propose a novel framework for the task of device placement, relying on smaller computation graphs extracted from the OpenVINO toolkit using reinforcement learning. The framework consists of five steps, including graph coarsening, node representation learning and policy optimization. It facilitates end-to-end training and takes into consideration the directed and acyclic nature of the computation graphs. We also propose a model variant, inspired by graph parsing networks and complex network analysis, enabling graph representation learning and personalized graph partitioning jointly, using an unspecified number of groups. To train the entire framework, we utilize reinforcement learning techniques by employing the execution time of the suggested device placements to formulate the reward. We demonstrate the flexibility and effectiveness of our approach through multiple experiments with three benchmark models, namely Inception-V3, ResNet, and BERT. The robustness of the proposed framework is also highlighted through an ablation study. The suggested placements improve the inference speed for the benchmark models by up to $58.2\%$ over CPU execution and by up to $60.24\%$ compared to other commonly used baselines.

Neuro-Inspired Information-Theoretic Hierarchical Perception for Multimodal Learning

Integrating and processing information from various sources or modalities are critical for obtaining a comprehensive and accurate perception of the real world in autonomous systems and cyber-physical systems. Drawing inspiration from neuroscience, we develop the Information-Theoretic Hierarchical Perception (ITHP) model, which utilizes the concept of information bottleneck. Different from most traditional fusion models that incorporate all modalities identically in neural networks, our model designates a prime modality and regards the remaining modalities as detectors in the information pathway, serving to distill the flow of information. Our proposed perception model focuses on constructing an effective and compact information flow by achieving a balance between the minimization of mutual information between the latent state and the input modal state, and the maximization of mutual information between the latent states and the remaining modal states. This approach leads to compact latent state representations that retain relevant information while minimizing redundancy, thereby substantially enhancing the performance of multimodal representation learning. Experimental evaluations on the MUStARD, CMU-MOSI, and CMU-MOSEI datasets demonstrate that our model consistently distills crucial information in multimodal learning scenarios, outperforming state-of-the-art benchmarks. Remarkably, on the CMU-MOSI dataset, ITHP surpasses human-level performance in the multimodal sentiment binary classification task across all evaluation metrics (i.e., Binary Accuracy, F1 Score, Mean Absolute Error, and Pearson Correlation).

Exploring Neuron Interactions and Emergence in LLMs: From the Multifractal Analysis Perspective

Prior studies on the emergence in large models have primarily focused on how the functional capabilities of large language models (LLMs) scale with model size. Our research, however, transcends this traditional paradigm, aiming to deepen our understanding of the emergence within LLMs by placing a special emphasis not just on the model size but more significantly on the complex behavior of neuron interactions during the training process. By introducing the concepts of "self-organization" and "multifractal analysis," we explore how neuron interactions dynamically evolve during training, leading to "emergence," mirroring the phenomenon in natural systems where simple micro-level interactions give rise to complex macro-level behaviors. To quantitatively analyze the continuously evolving interactions among neurons in large models during training, we propose the Neuron-based Multifractal Analysis (NeuroMFA). Utilizing NeuroMFA, we conduct a comprehensive examination of the emergent behavior in LLMs through the lens of both model size and training process, paving new avenues for research into the emergence in large models.

Unlocking Deep Learning: A BP-Free Approach for Parallel Block-Wise Training of Neural Networks

Backpropagation (BP) has been a successful optimization technique for deep learning models. However, its limitations, such as backward- and update-locking, and its biological implausibility, hinder the concurrent updating of layers and do not mimic the local learning processes observed in the human brain. To address these issues, recent research has suggested using local error signals to asynchronously train network blocks. However, this approach often involves extensive trial-and-error iterations to determine the best configuration for local training. This includes decisions on how to decouple network blocks and which auxiliary networks to use for each block. In our work, we introduce a novel BP-free approach: a block-wise BP-free (BWBPF) neural network that leverages local error signals to optimize distinct sub-neural networks separately, where the global loss is only responsible for updating the output layer. The local error signals used in the BP-free model can be computed in parallel, enabling a potential speed-up in the weight update process through parallel implementation. Our experimental results consistently show that this approach can identify transferable decoupled architectures for VGG and ResNet variations, outperforming models trained with end-to-end backpropagation and other state-of-the-art block-wise learning techniques on datasets such as CIFAR-10 and Tiny-ImageNet. The code is released at https://github.com/Belis0811/BWBPF.

Discovering Malicious Signatures in Software from Structural Interactions

Malware represents a significant security concern in today's digital landscape, as it can destroy or disable operating systems, steal sensitive user information, and occupy valuable disk space. However, current malware detection methods, such as static-based and dynamic-based approaches, struggle to identify newly developed (``zero-day") malware and are limited by customized virtual machine (VM) environments. To overcome these limitations, we propose a novel malware detection approach that leverages deep learning, mathematical techniques, and network science. Our approach focuses on static and dynamic analysis and utilizes the Low-Level Virtual Machine (LLVM) to profile applications within a complex network. The generated network topologies are input into the GraphSAGE architecture to efficiently distinguish between benign and malicious software applications, with the operation names denoted as node features. Importantly, the GraphSAGE models analyze the network's topological geometry to make predictions, enabling them to detect state-of-the-art malware and prevent potential damage during execution in a VM. To evaluate our approach, we conduct a study on a dataset comprising source code from 24,376 applications, specifically written in C/C++, sourced directly from widely-recognized malware and various types of benign software. The results show a high detection performance with an Area Under the Receiver Operating Characteristic Curve (AUROC) of 99.85%. Our approach marks a substantial improvement in malware detection, providing a notably more accurate and efficient solution when compared to current state-of-the-art malware detection methods.

Leveraging Reinforcement Learning and Large Language Models for Code Optimization

Code optimization is a daunting task that requires a significant level of expertise from experienced programmers. This level of expertise is not sufficient when compared to the rapid development of new hardware architectures. Towards advancing the whole code optimization process, recent approaches rely on machine learning and artificial intelligence techniques. This paper introduces a new framework to decrease the complexity of code optimization. The proposed framework builds on large language models (LLMs) and reinforcement learning (RL) and enables LLMs to receive feedback from their environment (i.e., unit tests) during the fine-tuning process. We compare our framework with existing state-of-the-art models and show that it is more efficient with respect to speed and computational usage, as a result of the decrement in training steps and its applicability to models with fewer parameters. Additionally, our framework reduces the possibility of logical and syntactical errors. Toward evaluating our approach, we run several experiments on the PIE dataset using a CodeT5 language model and RRHF, a new reinforcement learning algorithm. We adopt a variety of evaluation metrics with regards to optimization quality, and speedup. The evaluation results demonstrate that the proposed framework has similar results in comparison with existing models using shorter training times and smaller pre-trained models. In particular, we accomplish an increase of 5.6% and 2.2 over the baseline models concerning the %OP T and SP metrics.

Leader-Follower Neural Networks with Local Error Signals Inspired by Complex Collectives

The collective behavior of a network with heterogeneous, resource-limited information processing units (e.g., group of fish, flock of birds, or network of neurons) demonstrates high self-organization and complexity. These emergent properties arise from simple interaction rules where certain individuals can exhibit leadership-like behavior and influence the collective activity of the group. Motivated by the intricacy of these collectives, we propose a neural network (NN) architecture inspired by the rules observed in nature's collective ensembles. This NN structure contains workers that encompass one or more information processing units (e.g., neurons, filters, layers, or blocks of layers). Workers are either leaders or followers, and we train a leader-follower neural network (LFNN) by leveraging local error signals and optionally incorporating backpropagation (BP) and global loss. We investigate worker behavior and evaluate LFNNs through extensive experimentation. Our LFNNs trained with local error signals achieve significantly lower error rates than previous BP-free algorithms on MNIST and CIFAR-10 and even surpass BP-enabled baselines. In the case of ImageNet, our LFNN-l demonstrates superior scalability and outperforms previous BP-free algorithms by a significant margin.