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We develop a graphical calculus of manifold diagrams which generalises string and surface diagrams to arbitrary dimensions. Manifold diagrams are pasting diagrams for $(\infty, n)$-categories that admit a semi-strict composition operation for which associativity and unitality is strict. The weak interchange law satisfied by composition of manifold diagrams is determined geometrically through isotopies of diagrams. By building upon framed combinatorial topology, we can classify critical points in isotopies at which the arrangement of cells changes. This allows us to represent manifold diagrams combinatorially and use them as shapes with which to probe $(\infty, n)$-categories, presented as $n$-fold Segal spaces. Moreover, for any system of labels for the singularities in a manifold diagram, we show how to generate a free $(\infty, n)$-category.

Predicting temporal progress from visual trajectories is important for intelligent robots that can learn, adapt, and improve. However, learning such progress estimator, or temporal value function, across different tasks and domains requires both a large amount of diverse data and methods which can scale and generalize. To address these challenges, we present Generative Value Learning (\GVL), a universal value function estimator that leverages the world knowledge embedded in vision-language models (VLMs) to predict task progress. Naively asking a VLM to predict values for a video sequence performs poorly due to the strong temporal correlation between successive frames. Instead, GVL poses value estimation as a temporal ordering problem over shuffled video frames; this seemingly more challenging task encourages VLMs to more fully exploit their underlying semantic and temporal grounding capabilities to differentiate frames based on their perceived task progress, consequently producing significantly better value predictions. Without any robot or task specific training, GVL can in-context zero-shot and few-shot predict effective values for more than 300 distinct real-world tasks across diverse robot platforms, including challenging bimanual manipulation tasks. Furthermore, we demonstrate that GVL permits flexible multi-modal in-context learning via examples from heterogeneous tasks and embodiments, such as human videos. The generality of GVL enables various downstream applications pertinent to visuomotor policy learning, including dataset filtering, success detection, and advantage-weighted regression -- all without any model training or finetuning.

External tools help large language models (LLMs) succeed at tasks where they would otherwise typically fail. In existing frameworks, LLMs learn tool use either by in-context demonstrations or via full model fine-tuning on annotated data. As these approaches do not easily scale, a recent trend is to abandon them in favor of lightweight, parameter-efficient tuning paradigms. These methods allow quickly alternating between the frozen LLM and its specialised fine-tuned version, by switching on or off a handful of additional custom parameters. Hence, we postulate that the generalization ability of the frozen model can be leveraged to improve tool selection. We present Tool selECTion via meta-reasONing (TECTON), a two-phase system that first reasons over a task using a custom fine-tuned LM head and outputs candidate tools. Then, with the custom head disabled, it meta-reasons (i.e., it reasons over the previous reasoning process) to make a final choice. We show that TECTON results in substantial gains - both in-distribution and out-of-distribution - on a range of math reasoning datasets.

Deep learning models for image classification have become standard tools in recent years. A well known vulnerability of these models is their susceptibility to adversarial examples. These are generated by slightly altering an image of a certain class in a way that is imperceptible to humans but causes the model to classify it wrongly as another class. Many algorithms have been proposed to address this problem, falling generally into one of two categories: (i) building robust classifiers (ii) directly detecting attacked images. Despite the good performance of these detectors, we argue that in a white-box setting, where the attacker knows the configuration and weights of the network and the detector, they can overcome the detector by running many examples on a local copy, and sending only those that were not detected to the actual model. This problem is common in security applications where even a very good model is not sufficient to ensure safety. In this paper we propose to overcome this inherent limitation of any static defence with randomization. To do so, one must generate a very large family of detectors with consistent performance, and select one or more of them randomly for each input. For the individual detectors, we suggest the method of neural fingerprints. In the training phase, for each class we repeatedly sample a tiny random subset of neurons from certain layers of the network, and if their average is sufficiently different between clean and attacked images of the focal class they are considered a fingerprint and added to the detector bank. During test time, we sample fingerprints from the bank associated with the label predicted by the model, and detect attacks using a likelihood ratio test. We evaluate our detectors on ImageNet with different attack methods and model architectures, and show near-perfect detection with low rates of false detection.

Text-to-image diffusion models have recently emerged at the forefront of image generation, powered by very large-scale unsupervised or weakly supervised text-to-image training datasets. Due to their unsupervised training, controlling their behavior in downstream tasks, such as maximizing human-perceived image quality, image-text alignment, or ethical image generation, is difficult. Recent works finetune diffusion models to downstream reward functions using vanilla reinforcement learning, notorious for the high variance of the gradient estimators. In this paper, we propose AlignProp, a method that aligns diffusion models to downstream reward functions using end-to-end backpropagation of the reward gradient through the denoising process. While naive implementation of such backpropagation would require prohibitive memory resources for storing the partial derivatives of modern text-to-image models, AlignProp finetunes low-rank adapter weight modules and uses gradient checkpointing, to render its memory usage viable. We test AlignProp in finetuning diffusion models to various objectives, such as image-text semantic alignment, aesthetics, compressibility and controllability of the number of objects present, as well as their combinations. We show AlignProp achieves higher rewards in fewer training steps than alternatives, while being conceptually simpler, making it a straightforward choice for optimizing diffusion models for differentiable reward functions of interest. Code and Visualization results are available at //align-prop.github.io/.

Transformer-based large language models (LLMs) have displayed remarkable creative prowess and emergence capabilities. Existing empirical studies have revealed a strong connection between these LLMs' impressive emergence abilities and their in-context learning (ICL) capacity, allowing them to solve new tasks using only task-specific prompts without further fine-tuning. On the other hand, existing empirical and theoretical studies also show that there is a linear regularity of the multi-concept encoded semantic representation behind transformer-based LLMs. However, existing theoretical work fail to build up an understanding of the connection between this regularity and the innovative power of ICL. Additionally, prior work often focuses on simplified, unrealistic scenarios involving linear transformers or unrealistic loss functions, and they achieve only linear or sub-linear convergence rates. In contrast, this work provides a fine-grained mathematical analysis to show how transformers leverage the multi-concept semantics of words to enable powerful ICL and excellent out-of-distribution ICL abilities, offering insights into how transformers innovate solutions for certain unseen tasks encoded with multiple cross-concept semantics. Inspired by empirical studies on the linear latent geometry of LLMs, the analysis is based on a concept-based low-noise sparse coding prompt model. Leveraging advanced techniques, this work showcases the exponential 0-1 loss convergence over the highly non-convex training dynamics, which pioneeringly incorporates the challenges of softmax self-attention, ReLU-activated MLPs, and cross-entropy loss. Empirical simulations corroborate the theoretical findings.

While many works have studied statistical data fusion, they typically assume that the various datasets are given in advance. However, in practice, estimation requires difficult data collection decisions like determining the available data sources, their costs, and how many samples to collect from each source. Moreover, this process is often sequential because the data collected at a given time can improve collection decisions in the future. In our setup, given access to multiple data sources and budget constraints, the agent must sequentially decide which data source to query to efficiently estimate a target parameter. We formalize this task using Online Moment Selection, a semiparametric framework that applies to any parameter identified by a set of moment conditions. Interestingly, the optimal budget allocation depends on the (unknown) true parameters. We present two online data collection policies, Explore-then-Commit and Explore-then-Greedy, that use the parameter estimates at a given time to optimally allocate the remaining budget in the future steps. We prove that both policies achieve zero regret (assessed by asymptotic MSE) relative to an oracle policy. We empirically validate our methods on both synthetic and real-world causal effect estimation tasks, demonstrating that the online data collection policies outperform their fixed counterparts.

Graph Neural Networks (GNNs) have been shown to be effective models for different predictive tasks on graph-structured data. Recent work on their expressive power has focused on isomorphism tasks and countable feature spaces. We extend this theoretical framework to include continuous features - which occur regularly in real-world input domains and within the hidden layers of GNNs - and we demonstrate the requirement for multiple aggregation functions in this context. Accordingly, we propose Principal Neighbourhood Aggregation (PNA), a novel architecture combining multiple aggregators with degree-scalers (which generalize the sum aggregator). Finally, we compare the capacity of different models to capture and exploit the graph structure via a novel benchmark containing multiple tasks taken from classical graph theory, alongside existing benchmarks from real-world domains, all of which demonstrate the strength of our model. With this work, we hope to steer some of the GNN research towards new aggregation methods which we believe are essential in the search for powerful and robust models.

Image-to-image translation aims to learn the mapping between two visual domains. There are two main challenges for many applications: 1) the lack of aligned training pairs and 2) multiple possible outputs from a single input image. In this work, we present an approach based on disentangled representation for producing diverse outputs without paired training images. To achieve diversity, we propose to embed images onto two spaces: a domain-invariant content space capturing shared information across domains and a domain-specific attribute space. Our model takes the encoded content features extracted from a given input and the attribute vectors sampled from the attribute space to produce diverse outputs at test time. To handle unpaired training data, we introduce a novel cross-cycle consistency loss based on disentangled representations. Qualitative results show that our model can generate diverse and realistic images on a wide range of tasks without paired training data. For quantitative comparisons, we measure realism with user study and diversity with a perceptual distance metric. We apply the proposed model to domain adaptation and show competitive performance when compared to the state-of-the-art on the MNIST-M and the LineMod datasets.

Traditional methods for link prediction can be categorized into three main types: graph structure feature-based, latent feature-based, and explicit feature-based. Graph structure feature methods leverage some handcrafted node proximity scores, e.g., common neighbors, to estimate the likelihood of links. Latent feature methods rely on factorizing networks' matrix representations to learn an embedding for each node. Explicit feature methods train a machine learning model on two nodes' explicit attributes. Each of the three types of methods has its unique merits. In this paper, we propose SEAL (learning from Subgraphs, Embeddings, and Attributes for Link prediction), a new framework for link prediction which combines the power of all the three types into a single graph neural network (GNN). GNN is a new type of neural network which directly accepts graphs as input and outputs their labels. In SEAL, the input to the GNN is a local subgraph around each target link. We prove theoretically that our local subgraphs also reserve a great deal of high-order graph structure features related to link existence. Another key feature is that our GNN can naturally incorporate latent features and explicit features. It is achieved by concatenating node embeddings (latent features) and node attributes (explicit features) in the node information matrix for each subgraph, thus combining the three types of features to enhance GNN learning. Through extensive experiments, SEAL shows unprecedentedly strong performance against a wide range of baseline methods, including various link prediction heuristics and network embedding methods.