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Theory · Everything Else

Eduardo Dadalto Câmara Gomes, Marco Romanelli, Georg Pichler, Pablo Piantanida

Misclassification detection is an important problem in machine learning, as it allows for the identification of instances where the model's predictions are unreliable. However, conventional uncertainty measures such as Shannon entropy do not provide an effective way to infer the real uncertainty associated with the model's predictions. In this paper, we introduce a novel data-driven measure of uncertainty relative to an observer for misclassification detection. By learning patterns in the distribution of soft-predictions, our uncertainty measure can identify misclassified samples based on the predicted class probabilities. Interestingly, according to the proposed measure, soft-predictions corresponding to misclassified instances can carry a large amount of uncertainty, even though they may have low Shannon entropy. We demonstrate empirical improvements over multiple image classification tasks, outperforming state-of-the-art misclassification detection methods.

Applications · Everything Else

Longtao Zheng, Rundong Wang, Xinrun Wang, Bo An

Building agents with large language models (LLMs) for computer control is a burgeoning research area, where the agent receives computer states and performs actions to complete complex tasks. Previous computer agents have demonstrated the benefits of in-context learning (ICL); however, their performance is hindered by several issues. First, the limited context length of LLMs and complex computer states restrict the number of exemplars, as a single webpage can consume the entire context. Second, the exemplars in current methods, such as high-level plans and multi-choice questions, cannot represent complete trajectories, leading to suboptimal performance in long-horizon tasks. Third, existing computer agents rely on task-specific exemplars and overlook the similarity among tasks, resulting in poor generalization to novel tasks. To address these challenges, we introduce Synapse, a computer agent featuring three key components: i) state abstraction, which filters out task-irrelevant information from raw states, allowing more exemplars within the limited context, ii) trajectory-as-exemplar prompting, which prompts the LLM with complete trajectories of the abstracted states and actions to improve multi-step decision-making, and iii) exemplar memory, which stores the embeddings of exemplars and retrieves them via similarity search for generalization to novel tasks. We evaluate Synapse on MiniWoB++, a standard task suite, and Mind2Web, a real-world website benchmark. In MiniWoB++, Synapse achieves a 99.2% average success rate (a 10% relative improvement) across 64 tasks using demonstrations from only 48 tasks. Notably, Synapse is the first ICL method to solve the book-flight task in MiniWoB++. Synapse also exhibits a 56% relative improvement in average step success rate over the previous state-of-the-art prompting scheme in Mind2Web.

Theory · Everything Else

Adam Lechowicz, Rik Sengupta, Bo Sun, Shahin Kamali, Mohammad Hajiesmaili

The online knapsack problem is a classic problem in the field of online algorithms. Its canonical version asks how to pack items of different values and weights arriving online into a capacity-limited knapsack so as to maximize the total value of the admitted items. Although optimal competitive algorithms are known for this problem, they may be fundamentally unfair, i.e., individual items may be treated inequitably in different ways. We formalize a practically-relevant notion of time fairness which effectively models a trade off between static and dynamic pricing in a motivating application such as cloud resource allocation, and show that existing algorithms perform poorly under this metric. We propose a parameterized deterministic algorithm where the parameter precisely captures the Pareto-optimal trade-off between fairness (static pricing) and competitiveness (dynamic pricing). We show that randomization is theoretically powerful enough to be simultaneously competitive and fair; however, it does not work well in experiments. To further improve the trade-off between fairness and competitiveness, we develop a nearly-optimal learning-augmented algorithm which is fair, consistent, and robust (competitive), showing substantial performance improvements in numerical experiments.

Probabilistic Methods · Everything Else

Sanghyuk Chun

Image-Text Matching (ITM) task, a fundamental vision-language (VL) task, suffers from the inherent ambiguity arising from multiplicity and imperfect annotations. Deterministic functions are not sufficiently powerful to capture ambiguity, prompting the exploration of probabilistic embeddings to tackle the challenge. However, the existing probabilistic ITM approach encounters two key shortcomings; the burden of heavy computations due to the Monte Carlo approximation, and the loss saturation issue in the face of abundant false negatives. To overcome the issues, this paper presents an improved Probabilistic Cross-Modal Embeddings (named PCME++) by introducing a new probabilistic distance with a closed-form solution. In addition, two optimization techniques are proposed to enhance PCME++ further: first, the incorporation of pseudo-positives to prevent the negative effect under massive false negatives; second, mixed sample data augmentation for probabilistic matching. Experimental results on MS-COCO Caption and two extended benchmarks, CxC and ECCV Caption, demonstrate the effectiveness of PCME++ compared to state-of-the-art ITM methods. The robustness of PCME++ is also evaluated under noisy image-text correspondences. In addition, the potential applicability of PCME++ in automatic prompt-filtering for zero-shot classification is shown. The code is available at https://github.com/naver-ai/pcmepp.

Deep Learning · Everything Else

Derek Lim, Haggai Maron, Marc T Law, Jonathan Lorraine, James Lucas

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks --- neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

Deep Learning · Everything Else

Ivan Lee, Nan Jiang, Taylor Berg-Kirkpatrick

What is the relationship between model architecture and the ability to perform in-context learning? In this empirical study, we take the first steps toward answering this question. We evaluate thirteen model architectures capable of causal language modeling across a suite of synthetic in-context learning tasks. These selected architectures represent a broad range of paradigms, including recurrent and convolution-based neural networks, transformers, state space model inspired, and other emerging attention alternatives. We discover that all the considered architectures can perform in-context learning under a wider range of conditions than previously documented. Additionally, we observe stark differences in statistical efficiency and consistency by varying the number of in-context examples and task difficulty. We also measure each architecture's predisposition towards in-context learning when presented with the option to memorize rather than leverage in-context examples. Finally, and somewhat surprisingly, we find that several attention alternatives are sometimes competitive with or better in-context learners than transformers. However, no single architecture demonstrates consistency across all tasks, with performance either plateauing or declining when confronted with a significantly larger number of in-context examples than those encountered during gradient-based training.

Reinforcement Learning · Everything Else

Qiang HE, Tianyi Zhou, Meng Fang, Setareh Maghsudi

Representation rank is an important concept for understanding the role of Neural Networks (NNs) in Deep Reinforcement learning (DRL), which measures the expressive capacity of value networks. Existing studies focus on unboundedly maximizing this rank; nevertheless, that approach would introduce overly complex models in the learning, thus undermining performance. Hence, fine-tuning representation rank presents a challenging and crucial optimization problem. To address this issue, we find a guiding principle for adaptive control of the representation rank. We employ the Bellman equation as a theoretical foundation and derive an upper bound on the cosine similarity of consecutive state-action pairs representations of value networks. We then leverage this upper bound to propose a novel regularizer, namely BEllman Equation-based automatic rank Regularizer (BEER). This regularizer adaptively regularizes the representation rank, thus improving the DRL agent's performance. We first validate the effectiveness of automatic control of rank on illustrative experiments. Then, we scale up BEER to complex continuous control tasks by combining it with the deterministic policy gradient method. Among 12 challenging DeepMind control tasks, BEER outperforms the baselines by a large margin. Besides, BEER demonstrates significant advantages in Q-value approximation. Our code is available at https://github.com/sweetice/BEER-ICLR2024.

Miscellaneous Aspects of Machine Learning · Everything Else

Haowei Lin, Yijia Shao, Weinan Qian, Ningxin Pan, Yiduo Guo, Bing Liu

Class incremental learning (CIL) is a challenging setting of continual learning, which learns a series of tasks sequentially. Each task consists of a set of unique classes. The key feature of CIL is that no task identifier (or task-id) is provided at test time. Predicting the task-id for each test sample is a challenging problem. An emerging theory-guided approach (called TIL+OOD) is to train a task-specific model for each task in a shared network for all tasks based on a task-incremental learning (TIL) method to deal with catastrophic forgetting. The model for each task is an out-of-distribution (OOD) detector rather than a conventional classifier. The OOD detector can perform both within-task (in-distribution (IND)) class prediction and OOD detection. The OOD detection capability is the key to task-id prediction during inference. However, this paper argues that using a traditional OOD detector for task-id prediction is sub-optimal because additional information (e.g., the replay data and the learned tasks) available in CIL can be exploited to design a better and principled method for task-id prediction. We call the new method TPL (Task-id Prediction based on Likelihood Ratio). TPL markedly outperforms strong CIL baselines and has negligible catastrophic forgetting. The code of TPL is publicly available at https://github.com/linhaowei1/TPL.

Reinforcement Learning · Everything Else

Yucheng Yang, Tianyi Zhou, Qiang HE, Lei Han, Mykola Pechenizkiy, Meng Fang

Unsupervised reinforcement learning (URL) aims to learn general skills for unseen downstream tasks. Mutual Information Skill Learning (MISL) addresses URL by maximizing the mutual information between states and skills but lacks sufficient theoretical analysis, e.g., how well its learned skills can initialize a downstream task's policy. Our new theoretical analysis shows that the diversity and separatability of learned skills are fundamentally critical to downstream task adaptation but MISL does not necessarily guarantee them. To improve MISL, we propose a novel disentanglement metric LSEPIN and build an information-geometric connection between LSEPIN and downstream task adaptation cost. For better geometric properties, we investigate a new strategy that replaces the KL divergence in information geometry with Wasserstein distance. We extend the geometric analysis to it, which leads to a novel skill-learning objective WSEP. It is theoretically justified to be helpful to task adaptation and it is capable of discovering more initial policies for downstream tasks than MISL. We further propose a Wasserstein distance-based algorithm PWSEP can theoretically discover all potentially optimal initial policies.

Applications · Everything Else

Hong Wang, Zhongkai Hao, Jie Wang, Zijie Geng, Zhen Wang, Bin Li, Feng Wu

Learning neural operators for solving partial differential equations (PDEs) has attracted great attention due to its high inference efficiency.However, training such operators requires generating a substantial amount of labeled data, i.e., PDE problems together with their solutions.The data generation process is exceptionally time-consuming, as it involves solving numerous systems of linear equations to obtain numerical solutions to the PDEs.Many existing methods solve these systems independently without considering their inherent similarities, resulting in extremely redundant computations.To tackle this problem, we propose a novel method, namely **S**orting **K**rylov **R**ecycling (**SKR**), to boost the efficiency of solving these systems, thus significantly accelerating data generation for neural operators training.To the best of our knowledge, SKR is the first attempt to address the time-consuming nature of data generation for learning neural operators.The working horse of SKR is Krylov subspace recycling, a powerful technique for solving a series of interrelated systems by leveraging their inherent similarities.Specifically, SKR employs a sorting algorithm to arrange these systems in a sequence, where adjacent systems exhibit high similarities.Then it equips a solver with Krylov subspace recycling to solve the systems sequentially instead of independently, thus effectively enhancing the solving efficiency.Both theoretical analysis and extensive experiments demonstrate that SKR can significantly accelerate neural operator data generation, achieving a remarkable speedup of up to 13.9 times.

Applications · Everything Else

Yiming Xie, Varun Jampani, Lei Zhong, Deqing Sun, Huaizu Jiang

We present a novel approach named OmniControl for incorporating flexible spatial control signals into a text-conditioned human motion generation model based on the diffusion process. Unlike previous methods that can only control the pelvis trajectory, OmniControl can incorporate flexible spatial control signals over different joints at different times with only one model. Specifically, we propose analytic spatial guidance that ensures the generated motion can tightly conform to the input control signals. At the same time, realism guidance is introduced to refine all the joints to generate more coherent motion. Both the spatial and realism guidance are essential and they are highly complementary for balancing control accuracy and motion realism. By combining them, OmniControl generates motions that are realistic, coherent, and consistent with the spatial constraints. Experiments on HumanML3D and KIT-ML datasets show that OmniControl not only achieves significant improvement over state-of-the-art methods on pelvis control but also shows promising results when incorporating the constraints over other joints. Project page: https://neu-vi.github.io/omnicontrol/.

Deep Learning · Everything Else

Lin Chen, Michal Lukasik, Wittawat Jitkrittum, Chong You, Sanjiv Kumar

Classical wisdom in machine learning holds that the generalization error can be decomposed into bias and variance, and these two terms exhibit a \emph{trade-off}. However, in this paper, we show that for an ensemble of deep learning based classification models, bias and variance are \emph{aligned} at a sample level, where squared bias is approximately \emph{equal} to variance for correctly classified sample points. We present empirical evidence confirming this phenomenon in a variety of deep learning models and datasets. Moreover, we study this phenomenon from two theoretical perspectives: calibration and neural collapse. We first show theoretically that under the assumption that the models are well calibrated, we can observe the bias-variance alignment. Second, starting from the picture provided by the neural collapse theory, we show an approximate correlation between bias and variance.

Reinforcement Learning · Everything Else

Minjun Sung, Sambhu Harimanas Karumanchi, Aditya Gahlawat, Naira HOVAKIMYAN

We introduce $\mathcal{L}_1$-MBRL, a control-theoretic augmentation scheme for Model-Based Reinforcement Learning (MBRL) algorithms. Unlike model-free approaches, MBRL algorithms learn a model of the transition function using data and use it to design a control input. Our approach generates a series of approximate control-affine models of the learned transition function according to the proposed switching law. Using the approximate model, control input produced by the underlying MBRL is perturbed by the $\mathcal{L}_1$ adaptive control, which is designed to enhance the robustness of the system against uncertainties. Importantly, this approach is agnostic to the choice of MBRL algorithm, enabling the use of the scheme with various MBRL algorithms. MBRL algorithms with $\mathcal{L}_1$ augmentation exhibit enhanced performance and sample efficiency across multiple MuJoCo environments, outperforming the original MBRL algorithms, both with and without system noise.

Deep Learning · Everything Else

Ziyao Guo, Kai Wang, George Cazenavette, HUI LI, Kaipeng Zhang, Yang You

The ultimate goal of Dataset Distillation is to synthesize a small synthetic dataset such that a model trained on this synthetic set will perform equally well as a model trained on the full, real dataset. Until now, no method of Dataset Distillation has reached this completely lossless goal, in part due to the fact that previous methods only remain effective when the total number of synthetic samples is extremely small. Since only so much information can be contained in such a small number of samples, it seems that to achieve truly loss dataset distillation, we must develop a distillation method that remains effective as the size of the synthetic dataset grows. In this work, we present such an algorithm and elucidate why existing methods fail to generate larger, high-quality synthetic sets. Current state-of-the-art methods rely on trajectory-matching, or optimizing the synthetic data to induce similar long-term training dynamics as the real data. We empirically find that the training stage of the trajectories we choose to match (i.e., early or late) greatly affects the effectiveness of the distilled dataset. Specifically, early trajectories (where the teacher network learns easy patterns) work well for a low-cardinality synthetic set since there are fewer examples wherein to distribute the necessary information. Conversely, late trajectories (where the teacher network learns hard patterns) provide better signals for larger synthetic sets since there are now enough samples to represent the necessary complex patterns. Based on our findings, we propose to align the difficulty of the generated patterns with the size of the synthetic dataset. In doing so, we successfully scale trajectory matching-based methods to larger synthetic datasets, achieving lossless dataset distillation for the very first time. Code and distilled datasets will be released.

Miscellaneous Aspects of Machine Learning · Everything Else

Francisco Andrade, Gabriel Peyré, Clarice Poon

Optimal Transport is a useful metric to compare probability distributions and to compute a pairing given a ground cost. Its entropic regularization variant (eOT) is crucial to have fast algorithms and reflect fuzzy/noisy matchings. This work focuses on Inverse Optimal Transport (iOT), the problem of inferring the ground cost from samples drawn from a coupling that solves an eOT problem. It is a relevant problem that can be used to infer unobserved/missing links, and to obtain meaningful information about the structure of the ground cost yielding the pairing. On one side, iOT benefits from convexity, but on the other side, being ill-posed, it requires regularization to handle the sampling noise. This work presents an in-depth theoretical study of the $\ell_1$ regularization to model for instance Euclidean costs with sparse interactions between features. Specifically, we derive a sufficient condition for the robust recovery of the sparsity of the ground cost that can be seen as a far reaching generalization of the Lasso’s celebrated ``Irrepresentability Condition’’. To provide additional insight into this condition (consequently on the types of recoverable costs) we work out in detail the Gaussian case. Surprisingly, varying the entropic regularizer provides evidence that the Gaussian iOT interpolates between a graphical Lasso and a classical Lasso, thereby establishing a connection between iOT and graph estimation, an important problem in ML.

Applications/Everything Else

Shuo Sun, Molei Qin, Wentao Zhang, Haochong Xia, Chuqiao Zong, Jie Ying, Yonggang Xie, Lingxuan Zhao, Xinrun Wang, Bo An

The financial markets, which involve over \$90 trillion market capitals, attract the attention of innumerable profit-seeking investors globally. Recent explosion of reinforcement learning in financial trading (RLFT) research has shown stellar performance on many quantitative trading tasks. However, it is still challenging to deploy reinforcement learning (RL) methods into real-world financial markets due to the highly composite nature of this domain, which entails design choices and interactions between components that collect financial data, conduct feature engineering, build market environments, make investment decisions, evaluate model behaviors and offers user interfaces. Despite the availability of abundant financial data and advanced RL techniques, a remarkable gap still exists between the potential and realized utilization of RL in financial trading. In particular, orchestrating an RLFT project lifecycle poses challenges in engineering (i.e. hard to build), benchmarking (i.e. hard to compare) and usability (i.e. hard to optimize, maintain and use). To overcome these challenges, we introduce TradeMaster, a holistic open-source RLFT platform that serves as a i) software toolkit, ii) empirical benchmark, and iii) user interface. Our ultimate goal is to provide infrastructures for transparent and reproducible RLFT research and facilitate their real-world deployment with industry impact. TradeMaster will be updated continuously and welcomes contributions from both RL and finance communities.

Miscellaneous Aspects of Machine Learning/Everything Else

Dominique Benielli, Baptiste Bauvin, Sokol Koço, Riikka Huusari, Cécile Capponi, Hachem Kadri, François Laviolette

scikit-multimodallearn is a Python library for multimodal supervised learning, licensed under Free BSD, and compatible with the well-known scikit-learn toolbox (Fabian Pedregosa, 2011). This paper details the content of the library, including a specific multimodal data formatting and classification and regression algorithms. Use cases and examples are also provided.

Theory/Everything Else

Dmitry Yarotsky

By universal formulas we understand parameterized analytic expressions that have a fixed complexity, but nevertheless can approximate any continuous function on a compact set. There exist various examples of such formulas, including some in the form of neural networks. In this paper we analyze the essential structural elements of these highly expressive models. We introduce a hierarchy of expressiveness classes connecting the global approximability property to the weaker property of infinite VC dimension, and prove a series of classification results for several increasingly complex functional families. In particular, we introduce a general family of polynomially-exponentially-algebraic functions that, as we prove, is subject to polynomial constraints. As a consequence, we show that fixed-size neural networks with not more than one layer of neurons having transcendental activations (e.g., sine or standard sigmoid) cannot in general approximate functions on arbitrary finite sets. On the other hand, we give examples of functional families, including two-hidden-layer neural networks, that approximate functions on arbitrary finite sets, but fail to do that on the whole domain of definition.

Applications/Everything Else

Jiarui Jin, Xianyu Chen, Fanghua Ye, Mengyue Yang, Yue Feng, Weinan Zhang, Yong Yu, Jun Wang

An intelligent conversational agent (a.k.a., chat-bot) could embrace conversational technologies to obtain user preferences online, to overcome inherent limitations of recommender systems trained over the offline historical user behaviors. In this paper, we propose CORE, a new offline-training and online-checking framework to plug a COnversational agent into REcommender systems. Unlike most prior conversational recommendation approaches that systemically combine conversational and recommender parts through a reinforcement learning framework, CORE bridges the conversational agent and recommender system through a unified uncertainty minimization framework, which can be easily applied to any existing recommendation approach. Concretely, CORE treats a recommender system as an offline estimator to produce an estimated relevance score for each item, while CORE regards a conversational agent as an online checker that checks these estimated scores in each online session. We define uncertainty as the sum of unchecked relevance scores. In this regard, the conversational agent acts to minimize uncertainty via querying either attributes or items. Towards uncertainty minimization, we derive the certainty gain of querying each attribute and item, and develop a novel online decision tree algorithm to decide what to query at each turn. Our theoretical analysis reveals the bound of the expected number of turns of CORE in a cold-start setting. Experimental results demonstrate that CORE can be seamlessly employed on a variety of recommendation approaches, and can consistently bring significant improvements in both hot-start and cold-start settings.

Applications/Everything Else

Pai Chet Ng, Zhixiang Chi, Yannick Verdie, Juwei Lu, Konstantinos N Plataniotis

We introduce Hyper-Skin, a hyperspectral dataset covering wide range of wavelengths from visible (VIS) spectrum (400nm - 700nm) to near-infrared (NIR) spectrum (700nm - 1000nm), uniquely designed to facilitate research on facial skin-spectra reconstruction.By reconstructing skin spectra from RGB images, our dataset enables the study of hyperspectral skin analysis, such as melanin and hemoglobin concentrations, directly on the consumer device. Overcoming limitations of existing datasets, Hyper-Skin consists of diverse facial skin data collected with a pushbroom hyperspectral camera. With 330 hyperspectral cubes from 51 subjects, the dataset covers the facial skin from different angles and facial poses.Each hyperspectral cube has dimensions of 1024$\times$1024$\times$448, resulting in millions of spectra vectors per image. The dataset, carefully curated in adherence to ethical guidelines, includes paired hyperspectral images and synthetic RGB images generated using real camera responses. We demonstrate the efficacy of our dataset by showcasing skin spectra reconstruction using state-of-the-art models on 31 bands of hyperspectral data resampled in the VIS and NIR spectrum. This Hyper-Skin dataset would be a valuable resource to NeurIPS community, encouraging the development of novel algorithms for skin spectral reconstruction while fostering interdisciplinary collaboration in hyperspectral skin analysis related to cosmetology and skin's well-being. Instructions to request the data and the related benchmarking codes are publicly available at: https://github.com/hyperspectral-skin/Hyper-Skin-2023.