There has been a growing interest in the ability of neural networks to solve algorithmic tasks, such as arithmetic, summary statistics, and sorting. While state-of-the-art models like Transformers have demonstrated good generalization performance on in-distribution tasks, their out-of-distribution (OOD) performance is poor when trained end-to-end. In this paper, we focus on value generalization, a common instance of OOD generalization where the test distribution has the same input sequence length as the training distribution, but the value ranges in the training and test distributions do not necessarily overlap. To address this issue, we propose that using fixed positional encodings to determine attention weights-referred to as positional attention-enhances empirical OOD performance while maintaining expressivity. We support our claim about expressivity by proving that Transformers with positional attention can effectively simulate parallel algorithms.
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By leveraging the representation power of deep neural networks, neural upper confidence bound (UCB) algorithms have shown success in contextual bandits. To further balance the exploration and exploitation, we propose Neural-$\sigma^2$-LinearUCB, a variance-aware algorithm that utilizes $\sigma^2_t$, i.e., an upper bound of the reward noise variance at round $t$, to enhance the uncertainty quantification quality of the UCB, resulting in a regret performance improvement. We provide an oracle version for our algorithm characterized by an oracle variance upper bound $\sigma^2_t$ and a practical version with a novel estimation for this variance bound. Theoretically, we provide rigorous regret analysis for both versions and prove that our oracle algorithm achieves a better regret guarantee than other neural-UCB algorithms in the neural contextual bandits setting. Empirically, our practical method enjoys a similar computational efficiency, while outperforming state-of-the-art techniques by having a better calibration and lower regret across multiple standard settings, including on the synthetic, UCI, MNIST, and CIFAR-10 datasets.
Federated Learning has emerged as a leading approach for decentralized machine learning, enabling multiple clients to collaboratively train a shared model without exchanging private data. While FL enhances data privacy, it remains vulnerable to inference attacks, such as gradient inversion and membership inference, during both training and inference phases. Homomorphic Encryption provides a promising solution by encrypting model updates to protect against such attacks, but it introduces substantial communication overhead, slowing down training and increasing computational costs. To address these challenges, we propose QuanCrypt-FL, a novel algorithm that combines low-bit quantization and pruning techniques to enhance protection against attacks while significantly reducing computational costs during training. Further, we propose and implement mean-based clipping to mitigate quantization overflow or errors. By integrating these methods, QuanCrypt-FL creates a communication-efficient FL framework that ensures privacy protection with minimal impact on model accuracy, thereby improving both computational efficiency and attack resilience. We validate our approach on MNIST, CIFAR-10, and CIFAR-100 datasets, demonstrating superior performance compared to state-of-the-art methods. QuanCrypt-FL consistently outperforms existing method and matches Vanilla-FL in terms of accuracy across varying client. Further, QuanCrypt-FL achieves up to 9x faster encryption, 16x faster decryption, and 1.5x faster inference compared to BatchCrypt, with training time reduced by up to 3x.
Recently, there has been a significant upsurge of interest in leveraging large language models (LLMs) to assist scientific discovery. However, most LLMs only focus on general science, while they lack domain-specific knowledge, such as chemical molecules and amino acid sequences. To bridge these gaps, we introduce SciDFM, a mixture-of-experts LLM, which is trained from scratch and is able to conduct college-level scientific reasoning and understand molecules and amino acid sequences. We collect a large-scale training corpus containing numerous scientific papers and books from different disciplines as well as data from domain-specific databases. We further fine-tune the pre-trained model on lots of instruction data to improve performances on downstream benchmarks. From experiment results, we show that SciDFM achieves strong performance on general scientific benchmarks such as SciEval and SciQ, and it reaches a SOTA performance on domain-specific benchmarks among models of similar size. We further analyze the expert layers and show that the results of expert selection vary with data from different disciplines. To benefit the broader research community, we open-source SciDFM at //huggingface.co/OpenDFM/SciDFM-MoE-A5.6B-v1.0.
Efficient state space models (SSMs), such as linear recurrent neural networks and linear attention variants, offer computational advantages over Transformers but struggle with tasks requiring long-range in-context retrieval-like text copying, associative recall, and question answering over long contexts. Previous efforts to address these challenges have focused on architectural modifications, often reintroducing computational inefficiencies. In this paper, we propose a novel training procedure, Birdie, that significantly enhances the in-context retrieval capabilities of SSMs without altering their architecture. Our approach combines bidirectional input processing with dynamic mixtures of specialized pre-training objectives, optimized via reinforcement learning. We introduce a new bidirectional SSM architecture that seamlessly transitions from bidirectional context processing to causal generation. Experimental evaluations demonstrate that Birdie markedly improves performance on retrieval-intensive tasks such as multi-number phone book lookup, long paragraph question-answering, and infilling. This narrows the performance gap with Transformers, while retaining computational efficiency. Our findings highlight the importance of training procedures in leveraging the fixed-state capacity of SSMs, offering a new direction to advance their capabilities. All code and pre-trained models are available at //www.github.com/samblouir/birdie, with support for JAX and PyTorch.
Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.
The incredible development of federated learning (FL) has benefited various tasks in the domains of computer vision and natural language processing, and the existing frameworks such as TFF and FATE has made the deployment easy in real-world applications. However, federated graph learning (FGL), even though graph data are prevalent, has not been well supported due to its unique characteristics and requirements. The lack of FGL-related framework increases the efforts for accomplishing reproducible research and deploying in real-world applications. Motivated by such strong demand, in this paper, we first discuss the challenges in creating an easy-to-use FGL package and accordingly present our implemented package FederatedScope-GNN (FS-G), which provides (1) a unified view for modularizing and expressing FGL algorithms; (2) comprehensive DataZoo and ModelZoo for out-of-the-box FGL capability; (3) an efficient model auto-tuning component; and (4) off-the-shelf privacy attack and defense abilities. We validate the effectiveness of FS-G by conducting extensive experiments, which simultaneously gains many valuable insights about FGL for the community. Moreover, we employ FS-G to serve the FGL application in real-world E-commerce scenarios, where the attained improvements indicate great potential business benefits. We publicly release FS-G, as submodules of FederatedScope, at //github.com/alibaba/FederatedScope to promote FGL's research and enable broad applications that would otherwise be infeasible due to the lack of a dedicated package.
Graph neural networks generalize conventional neural networks to graph-structured data and have received widespread attention due to their impressive representation ability. In spite of the remarkable achievements, the performance of Euclidean models in graph-related learning is still bounded and limited by the representation ability of Euclidean geometry, especially for datasets with highly non-Euclidean latent anatomy. Recently, hyperbolic space has gained increasing popularity in processing graph data with tree-like structure and power-law distribution, owing to its exponential growth property. In this survey, we comprehensively revisit the technical details of the current hyperbolic graph neural networks, unifying them into a general framework and summarizing the variants of each component. More importantly, we present various HGNN-related applications. Last, we also identify several challenges, which potentially serve as guidelines for further flourishing the achievements of graph learning in hyperbolic spaces.
Deep neural models in recent years have been successful in almost every field, including extremely complex problem statements. However, these models are huge in size, with millions (and even billions) of parameters, thus demanding more heavy computation power and failing to be deployed on edge devices. Besides, the performance boost is highly dependent on redundant labeled data. To achieve faster speeds and to handle the problems caused by the lack of data, knowledge distillation (KD) has been proposed to transfer information learned from one model to another. KD is often characterized by the so-called `Student-Teacher' (S-T) learning framework and has been broadly applied in model compression and knowledge transfer. This paper is about KD and S-T learning, which are being actively studied in recent years. First, we aim to provide explanations of what KD is and how/why it works. Then, we provide a comprehensive survey on the recent progress of KD methods together with S-T frameworks typically for vision tasks. In general, we consider some fundamental questions that have been driving this research area and thoroughly generalize the research progress and technical details. Additionally, we systematically analyze the research status of KD in vision applications. Finally, we discuss the potentials and open challenges of existing methods and prospect the future directions of KD and S-T learning.
With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.
Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.
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