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Deep Learning · Large Language Models

Rohan Wadhawan, Hritik Bansal, Kai-Wei Chang, Nanyun Peng

Many real-world tasks require an agent to reason jointly over text and visual objects, (e.g., navigating in public spaces), which we refer to as context-sensitive text-rich visual reasoning. Specifically, these tasks require an understanding of the context in which the text interacts with visual elements within an image. However, there is a lack of existing datasets to benchmark the state-of-the-art multimodal models' capability on context-sensitive text-rich visual reasoning. In this paper, we introduce ConTextual, a novel dataset featuring human-crafted instructions that require context-sensitive reasoning for text-rich images. We conduct experiments to assess the performance of 14 foundation models (GPT-4V, Gemini-Pro-Vision, LLaVA-Next) and establish a human performance baseline. Further, we perform human evaluations of the model responses and observe a significant performance gap of 30.8% between GPT-4V (the current best-performing Large Multimodal Model) and human performance. Our fine-grained analysis reveals that GPT-4V encounters difficulties interpreting time-related data and infographics. However, it demonstrates proficiency in comprehending abstract visual contexts such as memes and quotes. Finally, our qualitative analysis uncovers various factors contributing to poor performance including lack of precise visual perception and hallucinations. Our dataset, code, and leaderboard can be found on the project page https://con-textual.github.io/.

Deep Learning · Graph Neural Networks

Gholamali Aminian, Yixuan He, Gesine Reinert, Lukasz Szpruch, Samuel Cohen

This work provides a theoretical framework for assessing the generalization error of graph neural networks in the over-parameterized regime, where the number of parameters surpasses the quantity of data points. We explore two widely utilized types of graph neural networks: graph convolutional neural networks and message passing graph neural networks. Prior to this study, existing bounds on the generalization error in the over-parametrized regime were uninformative, limiting our understanding of over-parameterized network performance. Our novel approach involves deriving upper bounds within the mean-field regime for evaluating the generalization error of these graph neural networks. We establish upper bounds with a convergence rate of $O(1/n)$, where $n$ is the number of graph samples. These upper bounds offer a theoretical assurance of the networks' performance on unseen data in the challenging over-parameterized regime and overall contribute to our understanding of their performance.

Applications · Chemistry and Drug Discovery

Bowen Jing, Bonnie Berger, Tommi Jaakkola

The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly accurate single-state predictors such as AlphaFold and ESMFold and fine-tune them under a custom flow matching framework to obtain sequence-conditioned generative models of protein structure called AlphaFlow and ESMFlow. When trained and evaluated on the PDB, our method provides a superior combination of precision and diversity compared to AlphaFold with MSA subsampling. When further trained on ensembles from all-atom MD, our method accurately captures conformational flexibility, positional distributions, and higher-order ensemble observables for unseen proteins. Moreover, our method can diversify a static PDB structure with faster wall-clock convergence to certain equilibrium properties than replicate MD trajectories, demonstrating its potential as a proxy for expensive physics-based simulations. Code is available at https://github.com/bjing2016/alphaflow.

Social Aspects · Trustworthy Machine Learning

Jiate Li, Meng Pang, Yun Dong, Jinyuan Jia, Binghui Wang

Explainable Graph Neural Network (GNN) has emerged recently to foster the trust of using GNNs. Existing GNN explainers are developed from various perspectives to enhance the explanation performance. We take the first step to study GNN explainers under adversarial attack—We found that an adversary slightly perturbing graph structure can ensure GNN model makes correct predictions, but the GNN explainer yields a drastically different explanation on the perturbed graph. Specifically, we first formulate the attack problem under a practical threat model (i.e., the adversary has limited knowledge about the GNN explainer and a restricted perturbation budget). We then design two methods (i.e., one is loss-based and the other is deduction-based) to realize the attack. We evaluate our attacks on various GNN explainers and the results show these explainers are fragile.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Chaoqun Du, Yizeng Han, Gao Huang

Recent advancements in semi-supervised learning have focused on a more realistic yet challenging task: addressing imbalances in labeled data while the class distribution of unlabeled data remains both unknown and potentially mismatched. Current approaches in this sphere often presuppose rigid assumptions regarding the class distribution of unlabeled data, thereby limiting the adaptability of models to only certain distribution ranges. In this study, we propose a novel approach, introducing a highly adaptable framework, designated as **SimPro**, which does not rely on any predefined assumptions about the distribution of unlabeled data. Our framework, grounded in a probabilistic model, innovatively refines the expectation-maximization (EM) method by separating the modeling of conditional and marginal class distributions. This separation facilitates a closed-form solution for class distribution estimation during the maximization phase, leading to the formulation of a Bayes classifier. The Bayes classifier, in turn, enhances the quality of pseudo-labels in the expectation phase. Remarkably, the SimPro framework is not only straightforward to implement but also comes with theoretical guarantees. Moreover, we introduce two novel class distributions broadening the scope of the evaluation. Our method showcases consistent state-of-the-art performance across diverse benchmarks and data distribution scenarios. benchmarks and data distribution scenarios. Our code is available at https://github.com/LeapLabTHU/SimPro.

Deep Learning · Robustness

Jia Shi, Gautam Rajendrakumar Gare, Jinjin Tian, Siqi Chai, Zhiqiu Lin, Arun Balajee Vasudevan, Di Feng, Francesco Ferroni, Shu Kong

We tackle the challenge of predicting models' Out-of-Distribution (OOD) performance using in-distribution (ID) measurements without requiring OOD data. Existing evaluations with ``Effective robustness'', which use ID accuracy as an indicator of OOD accuracy, encounter limitations when models are trained with diverse supervision and distributions, such as class labels (*Vision Models, VMs, on ImageNet*) and textual descriptions (*Visual-Language Models, VLMs, on LAION*). VLMs often generalize better to OOD data than VMs despite having similar or lower ID performance. To improve the prediction of models' OOD performance from ID measurements, we introduce the *Lowest Common Ancestor (LCA)-on-the-Line* framework. This approach revisits the established concept of LCA distance, which measures the hierarchical distance between labels and predictions within a predefined class hierarchy, such as WordNet. We assess 75 models using ImageNet as the ID dataset and five significantly shifted OOD variants, uncovering a strong linear correlation between ID LCA distance and OOD top-1 accuracy. Our method provides a compelling alternative for understanding why VLMs tend to generalize better. Additionally, we propose a technique to construct a taxonomic hierarchy on any dataset using $K$-means clustering, demonstrating that LCA distance is robust to the constructed taxonomic hierarchy. Moreover, we demonstrate that aligning model predictions with class taxonomies, through soft labels or prompt engineering, can enhance model generalization. Open source code in our [Project Page](https://elvishelvis.github.io/papers/lca/).

Deep Learning · Everything Else

Tuan Pham, Stephan Mandt

Neural Radiance Fields (NeRFs) have emerged as powerful tools for capturing detailed 3D scenes through continuous volumetric representations. Recent NeRFs utilize feature grids to improve rendering quality and speed; however, these representations introduce significant storage overhead. This paper presents a novel method for efficiently compressing a grid-based NeRF model, addressing the storage overhead concern. Our approach is based on the non-linear transform coding paradigm, employing neural compression for compressing the model's feature grids. Due to the lack of training data involving many i.i.d scenes, we design an encoder-free, end-to-end optimized approach for individual scenes, using lightweight decoders. To leverage the spatial inhomogeneity of the latent feature grids, we introduce an importance-weighted rate-distortion objective and a sparse entropy model employing a masking mechanism. Our experimental results validate that our proposed method surpasses existing works in terms of grid-based NeRF compression efficacy and reconstruction quality.

Optimization · Bilevel optimization

Jeongyeol Kwon, Dohyun Kwon, Hanbaek Lyu

We consider the problem of finding stationary points in Bilevel optimization when the lower-level problem is unconstrained and strongly convex. The problem has been extensively studied in recent years; the main technical challenge is to keep track of lower-level solutions $y^*(x)$ in response to the changes in the upper-level variables $x$. Subsequently, all existing approaches tie their analyses to a genie algorithm that knows lower-level solutions and, therefore, need not query any points far from them. We consider a dual question to such approaches: suppose we have an oracle, which we call $y^*$-aware, that returns an $O(\epsilon)$-estimate of the lower-level solution, in addition to first-order gradient estimators *locally unbiased* within the $\Theta(\epsilon)$-ball around $y^*(x)$. We study the complexity of finding stationary points with such an $y^*$-aware oracle: we propose a simple first-order method that converges to an $\epsilon$ stationary point using $O(\epsilon^{-6}), O(\epsilon^{-4})$ access to first-order $y^*$-aware oracles. Our upper bounds also apply to standard unbiased first-order oracles, improving the best-known complexity of first-order methods by $O(\epsilon)$ with minimal assumptions. We then provide the matching $\Omega(\epsilon^{-6})$, $\Omega(\epsilon^{-4})$ lower bounds without and with an additional smoothness assumption, respectively. Our results imply that any approach that simulates an algorithm with an $y^*$-aware oracle must suffer the same lower bounds.

Jeongyeol Kwon, Yonathan Efroni, Shie Mannor, Constantine Caramanis

In many interactive decision-making problems, there is contextual side information that remains fixed within the course of an interaction. This problem has been studied quite extensively under the assumption the context is fully observed, as well as in the opposing limit when the context is unobserved, a special type of POMDP also referred to as a Latent MDP (LMDP). In this work, we consider a class of decision problems that interpolates between the settings, namely, between the case the context is fully observed, and the case the context is unobserved. We refer to this class of decision problems as *LMDPs with prospective side information*. In such an environment an agent receives additional, weakly revealing, information on the latent context at the beginning of each episode. We show that, surprisingly, this problem is not captured by contemporary POMDP settings and is not solved by RL algorithms designed for partially observed environments. We then establish that any sample efficient algorithm must suffer at least $\Omega(K^{2/3})$-regret, as opposed to standard $\Omega(\sqrt{K})$ lower bounds. We design an algorithm with a matching upper bound that depends only polynomially on the problem parameters. This establishes exponential improvement in the sample complexity relative to the existing LMDP lower bound, when prospective information is not given in prior work.

Deep Learning

Letian Fu, Gaurav Datta, Huang Huang, William Panitch, Jaimyn Drake, Joseph Ortiz, Mustafa Mukadam, Mike Lambeta, Roberto Calandra, Ken Goldberg

Touch is an important sensing modality for humans, but it has not yet been incorporated into a multimodal generative language model. This is partially due to the difficulty of obtaining natural language labels for tactile data and the complexity of aligning tactile readings with both visual observations and language descriptions. As a step towards bridging that gap, this work introduces a new dataset of 44K in-the-wild visiontouch pairs, with English language labels annotated by humans (10%) and textual pseudo-labels from GPT-4V (90%). We use this dataset to train a vision-language-aligned tactile encoder for open-vocabulary classification and a touch-visionlanguage (TVL) model for text generation using the trained encoder. Results suggest that by incorporating touch, the TVL model improves (+29% classification accuracy) tactile-vision-language alignment over existing models trained on any pair of those modalities. Although only a small fraction of the dataset is human labeled, the TVL model demonstrates improved visual-tactile understanding over GPT-4V (+12%) and open-source vision-language models (+32%) on a new touch-vision understanding benchmark. Code, checkpoints and data are available on https: //tactile-vlm.github.io.

Letian Fu, Gaurav Datta, Huang Huang, William Panitch, Jaimyn Drake, Joseph Ortiz, Mustafa Mukadam, Mike Lambeta, Roberto Calandra, Ken Goldberg

Touch is an important sensing modality for humans, but it has not yet been incorporated into a multimodal generative language model. This is partially due to the difficulty of obtaining natural language labels for tactile data and the complexity of aligning tactile readings with both visual observations and language descriptions. As a step towards bridging that gap, this work introduces a new dataset of 44K in-the-wild visiontouch pairs, with English language labels annotated by humans (10%) and textual pseudo-labels from GPT-4V (90%). We use this dataset to train a vision-language-aligned tactile encoder for open-vocabulary classification and a touch-visionlanguage (TVL) model for text generation using the trained encoder. Results suggest that by incorporating touch, the TVL model improves (+29% classification accuracy) tactile-vision-language alignment over existing models trained on any pair of those modalities. Although only a small fraction of the dataset is human labeled, the TVL model demonstrates improved visual-tactile understanding over GPT-4V (+12%) and open-source vision-language models (+32%) on a new touch-vision understanding benchmark. Code, checkpoints and data are available on https: //tactile-vlm.github.io.

Applications · Computer Vision

Li Zhang, Youwei Liang, Ruiyi Zhang, Amirhosein Javadi, Pengtao Xie

The Segment Anything Model (SAM), a foundation model pretrained on millions of images and segmentation masks, has significantly advanced semantic segmentation, a fundamental task in computer vision. Despite its strengths, SAM encounters two major challenges. Firstly, it struggles with segmenting specific objects autonomously, as it relies on users to manually input prompts like points or bounding boxes to identify targeted objects. Secondly, SAM faces challenges in excelling at specific downstream tasks, like medical imaging, due to a disparity between the distribution of its pretraining data, which predominantly consists of general-domain images, and the data used in downstream tasks. Current solutions to these problems, which involve finetuning SAM, often lead to overfitting, a notable issue in scenarios with very limited data, like in medical imaging. To overcome these limitations, we introduce BLO-SAM, which finetunes SAM based on bi-level optimization (BLO). Our approach allows for automatic image segmentation without the need for manual prompts, by optimizing a learnable prompt embedding. Furthermore, it significantly reduces the risk of overfitting by training the model's weight parameters and the prompt embedding on two separate subsets of the training dataset, each at a different level of optimization. We apply BLO-SAM to diverse semantic segmentation tasks in general and medical domains. The results demonstrate BLO-SAM's superior performance over various state-of-the-art image semantic segmentation methods. The code of BLO-SAM is available at https://github.com/importZL/BLO-SAM.

Miscellaneous Aspects of Machine Learning · Representation Learning

Victor Prokhorov, Ivan Titov, Siddharth N

Conditional neural processes (CNPs) are a flexible and efficient family of models that learn to learn a stochastic process from data. They have seen particular application in contextual image completion - observing pixel values at some locations to predict a distribution over values at other unobserved locations. However, the choice of pixels in learning CNPs is typically either random or derived from a simple statistical measure (e.g. pixel variance). Here, we turn the problem on its head and ask: which pixels would a CNP like to observe - do they facilitate fitting better CNPs, and do such pixels tell us something meaningful about the underlying image? To this end we develop the Partial Pixel Space Variational Autoencoder (PPS-VAE), an amortised variational framework that casts CNP context as latent variables learnt simultaneously with the CNP. We evaluate PPS-VAE over a number of tasks across different visual data, and find that not only can it facilitate better-fit CNPs, but also that the spatial arrangement and values meaningfully characterise image information - evaluated through the lens of classification on both within and out-of-data distributions. Our model additionally allows for dynamic adaption of context-set size and the ability to scale-up to larger images, providing a promising avenue to explore learning meaningful and effective visual representations.

Optimization · Zero-order and Black-box Optimization

Poompol Buathong, Jiayue Wan, Raul Astudillo, Samuel Daulton, Maximilian Balandat, Peter Frazier

Bayesian optimization is a powerful framework for optimizing functions that are expensive or time-consuming to evaluate. Recent work has considered Bayesian optimization of function networks (BOFN), where the objective function is given by a network of functions, each taking as input the output of previous nodes in the network as well as additional parameters. Leveraging this network structure has been shown to yield significant performance improvements. Existing BOFN algorithms for general-purpose networks evaluate the full network at each iteration. However, many real-world applications allow for evaluating nodes individually. To exploit this, we propose a novel knowledge gradient acquisition function that chooses which node and corresponding inputs to evaluate in a cost-aware manner, thereby reducing query costs by evaluating only on a part of the network at each step. We provide an efficient approach to optimizing our acquisition function and show that it outperforms existing BOFN methods and other benchmarks across several synthetic and real-world problems. Our acquisition function is the first to enable cost-aware optimization of a broad class of function networks.

Deep Learning

Herilalaina Rakotoarison, Steven Adriaensen, Neeratyoy Mallik, Samir Garibov, Edward Bergman, Frank Hutter

With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.

Miscellaneous Aspects of Machine Learning · Online Learning, Active Learning and Bandits

Fares Fourati, Mohamed-Slim Alouini, Vaneet Aggarwal

This paper introduces a federated learning framework tailored for online combinatorial optimization with bandit feedback. In this setting, agents select subsets of arms, observe noisy rewards for these subsets without accessing individual arm information, and can cooperate and share information at specific intervals. Our framework transforms any offline resilient single-agent $(\alpha-\epsilon)$-approximation algorithm—having a complexity of $\tilde{\mathcal{O}}\left(\frac{\psi}{\epsilon^\beta}\right)$, where the logarithm is omitted, for some function $\psi$ and constant $\beta$—into an online multi-agent algorithm with $m$ communicating agents and an $\alpha$-regret of no more than $\tilde{\mathcal{O}}\left(m^{-\frac{1}{3+\beta}} \psi^\frac{1}{3+\beta} T^\frac{2+\beta}{3+\beta}\right)$. Our approach not only eliminates the $\epsilon$ approximation error but also ensures sublinear growth with respect to the time horizon $T$ and demonstrates a linear speedup with an increasing number of communicating agents. Additionally, the algorithm is notably communication-efficient, requiring only a sublinear number of communication rounds, quantified as $\tilde{\mathcal{O}}\left(\psi T^\frac{\beta}{\beta+1}\right)$. Furthermore, the framework has been successfully applied to online stochastic submodular maximization using various offline algorithms, yielding the first results for both single-agent and multi-agent settings and recovering specialized single-agent theoretical guarantees. We empirically validate our approach to a stochastic data summarization problem, illustrating the effectiveness of the proposed framework, even in single-agent scenarios.

Reinforcement Learning

Fares Fourati, Vaneet Aggarwal, Mohamed-Slim Alouini

In complex environments with large discrete action spaces, effective decision-making is critical in reinforcement learning (RL). Despite the widespread use of value-based RL approaches like Q-learning, they come with a computational burden, necessitating the maximization of a value function over all actions in each iteration. This burden becomes particularly challenging when addressing large-scale problems and using deep neural networks as function approximators. In this paper, we present stochastic value-based RL approaches which, in each iteration, as opposed to optimizing over the entire set of $n$ actions, only consider a variable stochastic set of a sublinear number of actions, possibly as small as $\mathcal{O}(\log(n))$. The presented stochastic value-based RL methods include, among others, Stochastic Q-learning, StochDQN, and StochDDQN, all of which integrate this stochastic approach for both value-function updates and action selection. The theoretical convergence of Stochastic Q-learning is established, while an analysis of stochastic maximization is provided. Moreover, through empirical validation, we illustrate that the various proposed approaches outperform the baseline methods across diverse environments, including different control problems, achieving near-optimal average returns in significantly reduced time.

Deep Learning · Attention Mechanisms

David T. Hoffmann, Simon Schrodi, Jelena Bratulić, Nadine Behrmann, Volker Fischer, Thomas Brox

In this work, we study rapid improvements of the training loss in transformers when being confronted with multi-step decision tasks. We found that transformers struggle to learn the intermediate task and both training and validation loss saturate for hundreds of epochs. When transformers finally learn the intermediate task, they do this rapidly and unexpectedly. We call these abrupt improvements Eureka-moments, since the transformer appears to suddenly learn a previously incomprehensible concept. We designed synthetic tasks to study the problem in detail, but the leaps in performance can be observed also for language modeling and in-context learning (ICL). We suspect that these abrupt transitions are caused by the multi-step nature of these tasks. Indeed, we find connections and show that ways to improve on the synthetic multi-step tasks can be used to improve the training of language modeling and ICL. Using the synthetic data we trace the problem back to the Softmax function in the self-attention block of transformers and show ways to alleviate the problem. These fixes reduce the required number of training steps, lead to higher likelihood to learn the intermediate task, to higher final accuracy and training becomes more robust to hyper-parameters.

Optimization · Stochastic

Karthik Abinav Sankararaman, Aravind Srinivasan, Pan Xu

This paper proposes two different models for equitable resource allocation in online settings. The first one is called *external* equity promotion, where sequentially arriving agents are heterogeneous in their external attributes, namely how many resources they demand, which are drawn from a probability distribution (accessible to the algorithm). The focus is then to devise an allocation policy such that every requester can get a fair share of resources *proportional to their demands*, regardless of their arrival time. The second is called *internal* equity promotion, where arriving requesters can be treated homogeneously in external attributes (demands) but are heterogeneous in internal traits such as demographics. In particular, each requester can be identified as belonging to one or several groups, and an allocation of resources is regarded as equitable when every group of requesters can receive a fair share of resources proportional to the percentage of that group in the whole population. For both models above, we consider as the benchmark a clairvoyant optimal solution that has the privilege to access all random demand realizations in advance. We consider two equity metrics, namely *ex-post* and *ex-ante*, and discuss the challenges under the two metrics in detail. Specifically, we present two linear program (LP)-based policies for external equity promotion under ex-ante with independent demands, each achieving an *optimal* CR of $1/2$ with respect to the benchmark LP. For internal equity promotion, we present optimal policies under both ex-ante and ex-post metrics.

Optimization · Discrete and Combinatorial Optimization

Pan Xu

In this paper, we consider a model called *Online Capacitated Coverage Maximization*, characterized by two features: (1) the dynamic arrival of online agents following a known identical and independent distribution, and (2) each offline agent is associated with a specific coverage valuation over the groundset of online agents. Additionally, both offline and online agents are assigned integer capacities, reflecting finite budgets and operational constraints. We introduce and analyze two matching policies. The first, a non-adaptive policy, utilizes offline statistics derived from solving a benchmark linear program. The second is an enhanced version equipped with real-time boostings and attenuations. We conduct a comprehensive competitive analysis and characterize the competitive ratio for both policies as functions of two crucial parameters: a lower bound on the matching capacity among offline agents and an upper bound on the number of online agents covering any specific feature for offline agents.