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Miscellaneous Aspects of Machine Learning · Causality

Ruoqi Yu, Shulei Wang

In observational studies, balancing covariates in different treatment groups is essential to estimate treatment effects. One of the most commonly used methods for such purposes is weighting. The performance of this class of methods usually depends on strong regularity conditions for the underlying model, which might not hold in practice. In this paper, we investigate weighting methods from a functional estimation perspective and argue that the weights needed for covariate balancing could differ from those needed for treatment effects estimation under low regularity conditions. Motivated by this observation, we introduce a new framework of weighting that directly targets the treatment effects estimation. Unlike existing methods, the resulting estimator for a treatment effect under this new framework is a simple kernel-based $U$-statistic after applying a data-driven transformation to the observed covariates. We characterize the theoretical properties of the new estimators of treatment effects under a nonparametric setting and show that they are able to work robustly under low regularity conditions. The new framework is also applied to several numerical examples to demonstrate its practical merits.

Reinforcement Learning · Batch/Offline

Harshit Sikchi, Rohan Chitnis, Ahmed Touati, Alborz Geramifard, Amy Zhang, Scott Niekum

Offline Goal-Conditioned Reinforcement Learning (GCRL) is tasked with learning to achieve multiple goals in an environment purely from offline datasets using sparse reward functions. Offline GCRL is pivotal for developing generalist agents capable of leveraging pre-existing datasets to learn diverse and reusable skills without hand-engineering reward functions. However, contemporary approaches to GCRL based on supervised learning and contrastive learning are often suboptimal in the offline setting. An alternative perspective on GCRL optimizes for occupancy matching, but necessitates learning a discriminator, which subsequently serves as a pseudo-reward for downstream RL. Inaccuracies in the learned discriminator can cascade, negatively influencing the resulting policy. We present a novel approach to GCRL under a new lens of mixture-distribution matching, leading to our discriminator-free method: SMORe. The key insight is combining the occupancy matching perspective of GCRL with a convex dual formulation to derive a learning objective that can better leverage suboptimal offline data. SMORe learns *scores* or unnormalized densities representing the importance of taking an action at a state for reaching a particular goal. SMORe is principled and our extensive experiments on the fully offline GCRL benchmark composed of robot manipulation and locomotion tasks, including high-dimensional observations, show that SMORe can outperform state-of-the-art baselines by a significant margin.

Applications · Everything Else

Maciej Mikuła, Szymon Tworkowski, Szymon Antoniak, Bartosz Piotrowski, Qiaochu Jiang, Jin Zhou, Christian Szegedy, Łukasz Kuciński, Piotr Miłoś, Yuhuai Wu

This paper presents a novel approach to premise selection, a crucial reasoning task in automated theorem proving. Traditionally, symbolic methods that rely on extensive domain knowledge and engineering effort are applied to this task. In contrast, this work demonstrates that contrastive training with the transformer architecture can achieve higher-quality retrieval of relevant premises, without the knowledge or feature engineering overhead. Our method, Magnushammer, outperforms the most advanced and widely used automation tool in interactive theorem proving called Sledgehammer. On the PISA and miniF2f benchmarks Magnushammer achieves $59.5\%$ (against $38.3\%$) and $34.0\%$ (against $20.9\%$) success rates, respectively. By combining Magnushammer with a language-model-based automated theorem prover, we further improve the state-of-the-art proof success rate from $57.0\%$ to $71.0\%$ on the PISA benchmark using $4$x fewer parameters. Moreover, we develop and open source a novel dataset for premise selection, containing textual representations of (proof state, relevant premise) pairs. To the best of our knowledge, this is the largest available premise selection dataset, and the first dataset of this kind for the Isabelle proof assistant.

Reinforcement Learning

Mehdi Zadem, Sergio Mover, Sao Mai Nguyen

Goal representation affects the performance of Hierarchical Reinforcement Learn- ing (HRL) algorithms by decomposing the complex learning problem into easier subtasks. Recent studies show that representations that preserve temporally ab- stract environment dynamics are successful in solving difficult problems and pro- vide theoretical guarantees for optimality. These methods however cannot scale to tasks where environment dynamics increase in complexity i.e. the temporally abstract transition relations depend on larger number of variables. On the other hand, other efforts have tried to use spatial abstraction to mitigate the previous issues. Their limitations include scalability to high dimensional environments and dependency on prior knowledge.In this paper, we propose a novel three-layer HRL algorithm that introduces, at different levels of the hierarchy, both a spatial and a temporal goal abstraction. We provide a theoretical study of the regret bounds of the learned policies. We evaluate the approach on complex continuous control tasks, demonstrating the effectiveness of spatial and temporal abstractions learned by this approach.

Applications · Computer Vision

Zheng Chen, Yulun Zhang, Jinjin Gu, Linghe Kong, Xiaokang Yang

Transformer architectures have exhibited remarkable performance in image super-resolution (SR). Since the quadratic computational complexity of the self-attention (SA) in Transformer, existing methods tend to adopt SA in a local region to reduce overheads. However, the local design restricts the global context exploitation, which is crucial for accurate image reconstruction. In this work, we propose the Recursive Generalization Transformer (RGT) for image SR, which can capture global spatial information and is suitable for high-resolution images. Specifically, we propose the recursive-generalization self-attention (RG-SA). It recursively aggregates input features into representative feature maps, and then utilizes cross-attention to extract global information. Meanwhile, the channel dimensions of attention matrices ($query$, $key$, and $value$) are further scaled to mitigate the redundancy in the channel domain. Furthermore, we combine the RG-SA with local self-attention to enhance the exploitation of the global context, and propose the hybrid adaptive integration (HAI) for module integration. The HAI allows the direct and effective fusion between features at different levels (local or global). Extensive experiments demonstrate that our RGT outperforms recent state-of-the-art methods quantitatively and qualitatively. Code and pre-trained models are available at https://github.com/zhengchen1999/RGT.

Deep Learning · Generative Models and Autoencoders

Jonghyun Lee, Hansam Cho, YoungJoon Yoo, Seoung Bum Kim, Yonghyun Jeong

Addressing the limitations of text as a source of accurate layout representation in text-conditional diffusion models, many works incorporate additional signals to condition certain attributes within a generated image. Although successful, previous works do not account for the specific localization of said attributes extended into the three dimensional plane. In this context, we present a conditional diffusion model that integrates control over three-dimensional object placement with disentangled representations of global stylistic semantics from multiple exemplar images. Specifically, we first introduce depth disentanglement training to leverage the relative depth of objects as an estimator, allowing the model to identify the absolute positions of unseen objects through the use of synthetic image triplets. We also introduce soft guidance, a method for imposing global semantics onto targeted regions without the use of any additional localization cues. Our integrated framework, Compose and Conquer (CnC), unifies these techniques to localize multiple conditions in a disentangled manner. We demonstrate that our approach allows perception of objects at varying depths while offering a versatile framework for composing localized objects with different global semantics.

Theory · Domain Adaptation and Transfer Learning

Jiechao GUAN, Hui Xiong

Online-Within-Online (OWO) meta learning stands for the online multi-task learning paradigm in which both tasks and data within each task become available in a sequential order. In this work, we study the OWO meta learning of the initialization and step size of within-task online algorithms in the non-convex setting, and provide improved regret bounds under mild assumptions of loss functions. Previous work analyzing this scenario has obtained for bounded and piecewise Lipschitz functions an averaged regret bound $O((\frac{\sqrt{m}}{T^{1/4}}+\frac{(\log{m})\log{T}}{\sqrt{T}}+V)\sqrt{m})$ across $T$ tasks, with $m$ iterations per task and $V$ the task similarity. Our first contribution is to modify the existing non-convex OWO meta learning algorithm and improve the regret bound to $O((\frac{1}{T^{1/2-\alpha}}+\frac{(\log{T})^{9/2}}{T}+V)\sqrt{m})$, for any $\alpha \in (0,1/2)$. The derived bound has a faster convergence rate with respect to $T$, and guarantees a vanishing task-averaged regret with respect to $m$ (for any fixed $T$). Then, we propose a new algorithm of regret $O((\frac{\log{T}}{T}+V)\sqrt{m})$ for non-convex OWO meta learning. This regret bound exhibits a better asymptotic performance than previous ones, and holds for any bounded (not necessarily Lipschitz) loss functions. Besides the improved regret bounds, our contributions include investigating how to attain generalization bounds for statistical meta learning via regret analysis. Specifically, by online-to-batch arguments, we achieve a transfer risk bound for batch meta learning that assumes all tasks are drawn from a distribution. Moreover, by connecting multi-task generalization error with task-averaged regret, we develop for statistical multi-task learning a novel PAC-Bayes generalization error bound that involves our regret bound for OWO meta learning.

Deep Learning · Other Representation Learning

Minyang Hu, Hong Chang, Bingpeng Ma, Shiguang Shan, Xilin CHEN

In this paper, we propose a novel modular network framework, called Scalable Modular Network (SMN), which enables adaptive learning capability and supports integration of new modules after pre-training for better adaptation.This adaptive capability comes from a novel design of router within SMN, named agreement router, which selects and composes different specialist modules through an iterative message passing process.The agreement router iteratively computes the agreements among a set of input and outputs of all modules to allocate inputs to specific module.During the iterative routing, messages of modules are passed to each other, which improves the module selection process with consideration of both local interactions (between a single module and input) and global interactions involving multiple other modules.To validate our contributions, we conduct experiments on two problems: a toy min-max game and few-shot image classification task. Our experimental results demonstrate that SMN can generalize to new distributions and exhibit sample-efficient adaptation to new tasks. Furthermore, SMN can achieve a better adaptation capability when new modules are introduced after pre-training. Our code is available at https://github.com/hu-my/ScalableModularNetwork.

Deep Learning · Sequential Models, Time series

YongKyung Oh, Dongyoung Lim, Sungil Kim

Irregular sampling intervals and missing values in real-world time series data present challenges for conventional methods that assume consistent intervals and complete data. Neural Ordinary Differential Equations (Neural ODEs) offer an alternative approach, utilizing neural networks combined with ODE solvers to learn continuous latent representations through parameterized vector fields. Neural Stochastic Differential Equations (Neural SDEs) extend Neural ODEs by incorporating a diffusion term, although this addition is not trivial, particularly when addressing irregular intervals and missing values. Consequently, careful design of drift and diffusion functions is crucial for maintaining stability and enhancing performance, while incautious choices can result in adverse properties such as the absence of strong solutions, stochastic destabilization, or unstable Euler discretizations, significantly affecting Neural SDEs' performance. In this study, we propose three stable classes of Neural SDEs: Langevin-type SDE, Linear Noise SDE, and Geometric SDE. Then, we rigorously demonstrate their robustness in maintaining excellent performance under distribution shift, while effectively preventing overfitting. To assess the effectiveness of our approach, we conduct extensive experiments on four benchmark datasets for interpolation, forecasting, and classification tasks, and analyze the robustness of our methods with 30 public datasets under different missing rates. Our results demonstrate the efficacy of the proposed method in handling real-world irregular time series data.

Deep Learning · Large Language Models

Ning Miao, Yee Whye Teh, Tom Rainforth

The recent progress in large language models (LLMs), especially the invention of chain-of-thought prompting, has made it possible to automatically answer questions by stepwise reasoning. However, when faced with more complicated problems that require non-linear thinking, even the strongest LLMs make mistakes. To address this, we explore whether LLMs are able to recognize errors in their own step-by-step reasoning, without resorting to external resources. To this end, we propose SelfCheck, a general-purpose zero-shot verification schema for recognizing such errors. We then use the results of these checks to improve question-answering performance by conducting weighted voting on multiple solutions to the question. We test SelfCheck on math- and logic-based datasets and find that it successfully recognizes errors and, in turn, increases final answer accuracies.

Applications · Health

Raphael Poulain, Rahmatollah Beheshti

Following the success of transformer-based methods across various machine learning applications, their adoption for healthcare predictive tasks using electronic health records (EHRs) has also expanded extensively. Similarly, graph-based methods have been shown to be very effective in capturing inherent graph-type relationships in EHRs, leading to improved downstream performance. Although integrating these two families of approaches seems like a natural next step, in practice, creating such a design is challenging and has not been done. This is partly due to known EHR problems, such as high sparsity, making extracting meaningful temporal representations of medical visits challenging. In this study, we propose GT-BEHRT, a new approach that leverages temporal visit embeddings extracted from a graph transformer and uses a BERT-based model to obtain more robust patient representations, especially on longer EHR sequences. The graph-based approach allows GT-BEHRT to implicitly capture the intrinsic graphical relationships between medical observations, while the BERT model extracts the temporal relationships between visits, loosely mimicking the clinicians' decision-making process. As part of our method, we also present a two-step pre-training strategy for learning better graphical and temporal representations. Our proposed method achieves state-of-the-art performance in a variety of standard medical predictive tasks, demonstrating the versatility of our approach.

Deep Learning · Large Language Models

Erfan Shayegani, Yue Dong, Nael Abu-Ghazaleh

We introduce new jailbreak attacks on vision language models (VLMs), which use aligned LLMs and are resilient to text-only jailbreak attacks. Specifically, we develop cross-modality attacks on alignment where we pair adversarial images going through the vision encoder with textual prompts to break the alignment of the language model. Our attacks employ a novel compositional strategy that combines an image, adversarially targeted towards toxic embeddings, with generic prompts to accomplish the jailbreak. Thus, the LLM draws the context to answer the generic prompt from the adversarial image. The generation of benign-appearing adversarial images leverages a novel embedding-space-based methodology, operating with no access to the LLM model. Instead, the attacks require access only to the vision encoder and utilize one of our four embedding space targeting strategies. By not requiring access to the LLM, the attacks lower the entry barrier for attackers, particularly when vision encoders such as CLIP are embedded in closed-source LLMs. The attacks achieve a high success rate across different VLMs, highlighting the risk of cross-modality alignment vulnerabilities, and the need for new alignment approaches for multi-modal models.

Optimization

Yingyu Lin, Yian Ma, Yu-Xiang Wang, Rachel Redberg, Zhiqi Bu

Posterior sampling, i.e., exponential mechanism to sample from the posterior distribution, provides $\varepsilon$-pure differential privacy (DP) guarantees and does not suffer from potentially unbounded privacy breach introduced by $(\varepsilon,\delta)$-approximate DP. In practice, however, one needs to apply approximate sampling methods such as Markov chain Monte Carlo (MCMC), thus re-introducing the unappealing $\delta$-approximation error into the privacy guarantees. To bridge this gap, we propose the Approximate SAample Perturbation (abbr. ASAP) algorithm which perturbs an MCMC sample with noise proportional to its Wasserstein-infinity ($W_\infty$) distance from a reference distribution that satisfies pure DP or pure Gaussian DP (i.e., $\delta=0$). We then leverage a Metropolis-Hastings algorithm to generate the sample and prove that the algorithm converges in W$_\infty$ distance. We show that by combining our new techniques with a localization step, we obtain the first nearly linear-time algorithm that achieves the optimal rates in the DP-ERM problem with strongly convex and smooth losses.

Deep Learning · Large Language Models

Jiashuo Sun, Chengjin Xu, Lumingyuan Tang, Saizhuo Wang, Chen Lin, Yeyun Gong, Lionel Ni, Heung-Yeung Shum, Jian Guo

Although large language models (LLMs) have achieved significant success in various tasks, they often struggle with hallucination problems, especially in scenarios requiring deep and responsible reasoning. These issues could be partially addressed by introducing external knowledge graphs (KG) in LLM reasoning. In this paper, we propose a new LLM-KG integrating paradigm ``$\hbox{LLM}\otimes\hbox{KG}$'' which treats the LLM as an agent to interactively explore related entities and relations on KGs and perform reasoning based on the retrieved knowledge. We further implement this paradigm by introducing a new approach called Think-on-Graph (ToG), in which the LLM agent iteratively executes beam search on KG, discovers the most promising reasoning paths, and returns the most likely reasoning results. We use a number of well-designed experiments to examine and illustrate the following advantages of ToG: 1) compared with LLMs, ToG has better deep reasoning power; 2) ToG has the ability of knowledge traceability and knowledge correctability by leveraging LLMs reasoning and expert feedback; 3) ToG provides a flexible plug-and-play framework for different LLMs, KGs and prompting strategies without any additional training cost; 4) the performance of ToG with small LLM models could exceed large LLM such as GPT-4 in certain scenarios and this reduces the cost of LLM deployment and application. As a training-free method with lower computational cost and better generality, ToG achieves overall SOTA in 6 out of 9 datasets where most previous SOTAs rely on additional training.

Deep Learning · Generative Models and Autoencoders

Iman Mirzadeh, Keivan Alizadeh-Vahid, Sachin Mehta, Carlo C del Mundo, Oncel Tuzel, Golnoosh Samei, Mohammad Rastegari, Mehrdad Farajtabar

Large Language Models (LLMs) with billions of parameters have drastically transformed AI applications. However, their demanding computation during inference has raised significant challenges for deployment on resource-constrained devices. Despite recent trends favoring alternative activation functions such as GELU or SiLU, known for increased computation, this study strongly advocates for reinstating ReLU activation in LLMs. We demonstrate that using the ReLU activation function has a negligible impact on convergence and performance while significantly reducing computation and weight transfer. This reduction is particularly valuable during the memory-bound inference step, where efficiency is paramount. Exploring sparsity patterns in ReLU-based LLMs, we unveil the reutilization of activated neurons for generating new tokens and leveraging these insights, we propose practical strategies to substantially reduce LLM inference computation up to three times, using ReLU activations with minimal performance trade-offs.

Reinforcement Learning · Online

Zichen Liu, Chao Du, Wee Sun Lee, Min Lin

Acquiring an accurate world model $\textit{online}$ for model-based reinforcement learning (MBRL) is challenging due to data nonstationarity, which typically causes catastrophic forgetting for neural networks (NNs). From the online learning perspective, a Follow-The-Leader (FTL) world model is desirable, which optimally fits all previous experiences at each round. Unfortunately, NN-based models need re-training on all accumulated data at every interaction step to achieve FTL, which is computationally expensive for lifelong agents. In this paper, we revisit models that can achieve FTL with incremental updates. Specifically, our world model is a linear regression model supported by nonlinear random features. The linear part ensures efficient FTL update while the nonlinear random feature empowers the fitting of complex environments. To best trade off model capacity and computation efficiency, we introduce a locality sensitive sparse encoding, which allows us to conduct efficient sparse updates even with very high dimensional nonlinear features. We validate the representation power of our encoding and verify that it allows efficient online learning under data covariate shift. We also show, in the Dyna MBRL setting, that our world models learned online using a $\textit{single pass}$ of trajectory data either surpass or match the performance of deep world models trained with replay and other continual learning methods.

Deep Learning · Other Representation Learning

Matteo Alleman, Jack Lindsey, Stefano Fusi

The utility of a learned neural representation depends on how well its geometry supports performance in downstream tasks. This geometry depends on the structure of the inputs, the structure of the target outputs, and on the architecture of the network. By studying the learning dynamics of networks with one hidden layer, we discovered that the network's activation function has an unexpectedly strong impact on the representational geometry: Tanh networks tend to learn representations that reflect the structure of the target outputs, while ReLU networks retain more information about the structure of the raw inputs. This difference is consistently observed across a broad class of parameterized tasks in which we modulated the degree of alignment between the geometry of the task inputs and that of the task labels. We analyzed the learning dynamics in weight space and show how the differences between the networks with Tanh and ReLU nonlinearities arise from the asymmetric saturation of ReLU, which leads feature neurons to specialize for different regions of input space. Feature neurons in Tanh networks, by contrast, tend to inherit the task label structure. Consequently, when the target outputs are low dimensional, Tanh networks generate neural representations that are more disentangled than those obtained with a ReLU nonlinearity. Our findings shed light on the interplay between input-output geometry, nonlinearity, and learned representations in neural networks.

Social Aspects · Trustworthy Machine Learning

Binchi Zhang, Yushun Dong, Chen Chen, Yada Zhu, Minnan Luo, Jundong Li

Fairness-aware graph neural networks (GNNs) have gained a surge of attention as they can reduce the bias of predictions on any demographic group (e.g., female) in graph-based applications. Although these methods greatly improve the algorithmic fairness of GNNs, the fairness can be easily corrupted by carefully designed adversarial attacks. In this paper, we investigate the problem of adversarial attacks on fairness of GNNs and propose G-FairAttack, a general framework for attacking various types of fairness-aware GNNs in terms of fairness with an unnoticeable effect on prediction utility. In addition, we propose a fast computation technique to reduce the time complexity of G-FairAttack. The experimental study demonstrates that G-FairAttack successfully corrupts the fairness of different types of GNNs while keeping the attack unnoticeable. Our study on fairness attacks sheds light on potential vulnerabilities in fairness-aware GNNs and guides further research on the robustness of GNNs in terms of fairness.

Shikai Fang, Madison Cooley, Da Long, Shibo Li, Mike Kirby, Shandian Zhe

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student $t$ mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at {https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE}.

Deep Learning · Other Representation Learning

Yujia Bao, Srinivasan Sivanandan, THEOFANIS KARALETSOS

Vision Transformer (ViT) has emerged as a powerful architecture in the realm of modern computer vision. However, its application in certain imaging fields, such as microscopy and satellite imaging, presents unique challenges. In these domains, images often contain multiple channels, each carrying semantically distinct and independent information. Furthermore, the model must demonstrate robustness to sparsity in input channels, as they may not be densely available during training or testing. In this paper, we propose a modification to the ViT architecture that enhances reasoning across the input channels and introduce Hierarchical Channel Sampling (HCS) as an additional regularization technique to ensure robustness when only partial channels are presented during test time. Our proposed model, ChannelViT, constructs patch tokens independently from each input channel and utilizes a learnable channel embedding that is added to the patch tokens, similar to positional embeddings. We evaluate the performance of ChannelViT on ImageNet, JUMP-CP (microscopy cell imaging), and So2Sat (satellite imaging). Our results show that ChannelViT outperforms ViT on classification tasks and generalizes well, even when a subset of input channels is used during testing. Across our experiments, HCS proves to be a powerful regularizer, independent of the architecture employed, suggesting itself as a straightforward technique for robust ViT training. Lastly, we find that ChannelViT generalizes effectively even when there is limited access to all channels during training, highlighting its potential for multi-channel imaging under real-world conditions with sparse sensors. Our code is available at https://github.com/insitro/ChannelViT.