The generalization and learning speed of a multi-class neural network can often be significantly improved by using soft targets that are a weighted average of the hard targets and the uniform distribution over labels. Smoothing the labels in this way prevents the network from becoming over-confident and label smoothing has been used in many state-of-the-art models, including image classification, language translation and speech recognition. Despite its widespread use, label smoothing is still poorly understood. Here we show empirically that in addition to improving generalization, label smoothing improves model calibration which can significantly improve beam search. However, we also observe that if a teacher network is trained with label smoothing, knowledge distillation into a student network is much less effective. To explain these observations, we visualize how label smoothing changes the representations learned by the penultimate layer of the network. We show that label smoothing encourages the representations of training examples from the same class to group in tight clusters. This results in loss of information in the logits about resemblances between instances of different classes, which is necessary for distillation, but does not hurt generalization or calibration of the model's predictions.

In-context learning is a surprising and important phenomenon that emerged when modern language models were scaled to billions of learned parameters. Without modifying a large language model's weights, it can be tuned to perform various downstream natural language tasks simply by including concatenated training examples of these tasks in its input. Though disruptive for many practical applications of large language models, this emergent learning paradigm is not well understood from a theoretical perspective. In this paper, we propose a first-of-its-kind PAC based framework for in-context learnability, and use it to provide the first finite sample complexity results for the in-context learning setup. Our framework includes an initial pretraining phase, which fits a function to the pretraining distribution, and then a second in-context learning phase, which keeps this function constant and concatenates training examples of the downstream task in its input. We use our framework in order to prove that, under mild assumptions, when the pretraining distribution is a mixture of latent tasks (a model often considered for natural language pretraining), these tasks can be efficiently learned via in-context learning, even though the model's weights are unchanged and the input significantly diverges from the pretraining distribution. Our theoretical analysis reveals that in this setting, in-context learning is more about identifying the task than about learning it, a result which is in line with a series of recent empirical findings. We hope that the in-context learnability framework presented in this paper will facilitate future progress towards a deeper understanding of this important new learning paradigm.

Making a precise annotation in a large dataset is crucial to the performance of object detection. While the object detection task requires a huge number of annotated samples to guarantee its performance, placing bounding boxes for every object in each sample is time-consuming and costs a lot. To alleviate this problem, we propose a Consistency-based Semi-supervised learning method for object Detection (CSD), which is a way of using consistency constraints as a tool for enhancing detection performance by making full use of available unlabeled data. Specifically, the consistency constraint is applied not only for object classification but also for the localization. We also proposed Background Elimination (BE) to avoid the negative effect of the predominant backgrounds on the detection performance. We have evaluated the proposed CSD both in single-stage and two-stage detectors and the results show the effectiveness of our method.

Protein-ligand binding prediction is a fundamental problem in AI-driven drug discovery. Previous work focused on supervised learning methods for small molecules where binding affinity data is abundant, but it is hard to apply the same strategy to other ligand classes like antibodies where labelled data is limited. In this paper, we explore unsupervised approaches and reformulate binding energy prediction as a generative modeling task. Specifically, we train an energy-based model on a set of unlabelled protein-ligand complexes using SE(3) denoising score matching (DSM) and interpret its log-likelihood as binding affinity. Our key contribution is a new equivariant rotation prediction network called Neural Euler's Rotation Equations (NERE) for SE(3) DSM. It predicts a rotation by modeling the force and torque between protein and ligand atoms, where the force is defined as the gradient of an energy function with respect to atom coordinates. Using two protein-ligand and antibody-antigen binding affinity prediction benchmarks, we show that NERE outperforms all unsupervised baselines (physics-based potentials and protein language models) in both cases and surpasses supervised baselines in the antibody case.

Despite their wide adoption, the underlying training and memorization dynamics of very large language models is not well understood. We empirically study exact memorization in causal and masked language modeling, across model sizes and throughout the training process. We measure the effects of dataset size, learning rate, and model size on memorization, finding that larger language models memorize training data faster across all settings. Surprisingly, we show that larger models can memorize a larger portion of the data before over-fitting and tend to forget less throughout the training process. We also analyze the memorization dynamics of different parts of speech and find that models memorize nouns and numbers first; we hypothesize and provide empirical evidence that nouns and numbers act as a unique identifier for memorizing individual training examples. Together, these findings present another piece of the broader puzzle of trying to understand what actually improves as models get bigger.

Uncertainty quantification is a key component of machine learning models targeted at safety-critical systems such as in healthcare or autonomous vehicles. We study this problem in the context of meta learning, where the goal is to quickly adapt a predictor to new tasks. In particular, we propose a novel algorithm to construct \emph{PAC prediction sets}, which capture uncertainty via sets of labels, that can be adapted to new tasks with only a few training examples. These prediction sets satisfy an extension of the typical PAC guarantee to the meta learning setting; in particular, the PAC guarantee holds with high probability over future tasks. We demonstrate the efficacy of our approach on four datasets across three application domains: mini-ImageNet and CIFAR10-C in the visual domain, FewRel in the language domain, and the CDC Heart Dataset in the medical domain. In particular, our prediction sets satisfy the PAC guarantee while having smaller size compared to other baselines that also satisfy this guarantee.

Self-supervised learning allows AI systems to learn effective representations from large amounts of data using tasks that do not require costly labeling. Mode collapse, i.e., the model producing identical representations for all inputs, is a central problem to many self-supervised learning approaches, making self-supervised tasks, such as matching distorted variants of the inputs, ineffective. In this article, we argue that a straightforward application of information maximization among alternative latent representations of the same input naturally solves the collapse problem and achieves competitive empirical results. We propose a self-supervised learning method, CorInfoMax, that uses a second-order statistics-based mutual information measure that reflects the level of correlation among its arguments. Maximizing this correlative information measure between alternative representations of the same input serves two purposes: (1) it avoids the collapse problem by generating feature vectors with non-degenerate covariances; (2) it establishes relevance among alternative representations by increasing the linear dependence among them. An approximation of the proposed information maximization objective simplifies to a Euclidean distance-based objective function regularized by the log-determinant of the feature covariance matrix.

Data valuation, or the valuation of individual datum contributions, has seen growing interest in machine learning due to its demonstrable efficacy for tasks such as noisy label detection. In particular, due to the desirable axiomatic properties, several Shapley value approximations have been proposed. In these methods, the value function is usually defined as the predictive accuracy over the entire development set. However, this limits the ability to differentiate between training instances that are helpful or harmful to their own classes. Intuitively, instances that harm their own classes may be noisy or mislabeled and should receive a lower valuation than helpful instances. In this work, we propose CS-Shapley, a Shapley value with a new value function that discriminates between training instances' in-class and out-of-class contributions. Our theoretical analysis shows the proposed value function is (essentially) the unique function that satisfies two desirable properties for evaluating data values in classification. Further, our experiments on two benchmark evaluation tasks (data removal and noisy label detection) and four classifiers demonstrate the effectiveness of CS-Shapley over existing methods. Lastly, we evaluate the "transferability" of data values estimated from one classifier to others, and our results suggest Shapley-based data valuation is transferable for application across different models.

We propose an algorithm that compresses the critical information of a large dataset into compact addressable memories. These memories can then be recalled to quickly re-train a neural network and recover the performance (instead of storing and re-training on the full original dataset). Building upon the dataset distillation framework, we make a key observation that a shared common representation allows for more efficient and effective distillation. Concretely, we learn a set of bases (aka ``memories'') which are shared between classes and combined through learned flexible addressing functions to generate a diverse set of training examples. This leads to several benefits: 1) the size of compressed data does not necessarily grow linearly with the number of classes; 2) an overall higher compression rate with more effective distillation is achieved; and 3) more generalized queries are allowed beyond recalling the original classes. We demonstrate state-of-the-art results on the dataset distillation task across five benchmarks, including up to 16.5% and 9.7% accuracy improvement when distilling CIFAR10 and CIFAR100 respectively. We then leverage our framework to perform continual learning, achieving state-of-the-art results on four benchmarks, with 23.2% accuracy improvement on MANY.

A mainstream type of current self-supervised learning methods pursues a general-purpose representation that can be well transferred to downstream tasks, typically by optimizing on a given pretext task such as instance discrimination. In this work, we argue that existing pretext tasks inevitably introduce biases into the learned representation, which in turn leads to biased transfer performance on various downstream tasks. To cope with this issue, we propose Maximum Entropy Coding (MEC), a more principled objective that explicitly optimizes on the structure of the representation, so that the learned representation is less biased and thus generalizes better to unseen downstream tasks. Inspired by the principle of maximum entropy in information theory, we hypothesize that a generalizable representation should be the one that admits the maximum entropy among all plausible representations. To make the objective end-to-end trainable, we propose to leverage the minimal coding length in lossy data coding as a computationally tractable surrogate for the entropy, and further derive a scalable reformulation of the objective that allows fast computation. Extensive experiments demonstrate that MEC learns a more generalizable representation than previous methods based on specific pretext tasks. It achieves state-of-the-art performance consistently on various downstream tasks, including not only ImageNet linear probe, but also semi-supervised classification, object detection, instance segmentation, and object tracking. Interestingly, we show that existing batch-wise and feature-wise self-supervised objectives could be seen equivalent to low-order approximations of MEC. Code and pre-trained models are available at https://github.com/xinliu20/MEC.