Machine Learning (cs.LG)

Abstract: We consider the problem of generating periodic materials with deep models. While symmetry-aware molecule generation has been studied extensively, periodic materials possess different symmetries, which have not been completely captured by existing methods. In this work, we propose SyMat, a novel material generation approach that can capture physical symmetries of periodic material structures. SyMat generates atom types and lattices of materials through generating atom type sets, lattice lengths and lattice angles with a variational auto-encoder model. In addition, SyMat employs a score-based diffusion model to generate atom coordinates of materials, in which a novel symmetry-aware probabilistic model is used in the coordinate diffusion process. We show that SyMat is theoretically invariant to all symmetry transformations on materials and demonstrate that SyMat achieves promising performance on random generation and property optimization tasks.

Abstract: Given a similarity metric, contrastive methods learn a representation in which examples that are similar are pushed together and examples that are dissimilar are pulled apart. Contrastive learning techniques have been utilized extensively to learn representations for tasks ranging from image classification to caption generation. However, existing contrastive learning approaches can fail to generalize because they do not take into account the possibility of different similarity relations. In this paper, we propose a novel multi-similarity contrastive loss (MSCon), that learns generalizable embeddings by jointly utilizing supervision from multiple metrics of similarity. Our method automatically learns contrastive similarity weightings based on the uncertainty in the corresponding similarity, down-weighting uncertain tasks and leading to better out-of-domain generalization to new tasks. We show empirically that networks trained with MSCon outperform state-of-the-art baselines on in-domain and out-of-domain settings.

Abstract: Uncertainty sampling is a prevalent active learning algorithm that queries sequentially the annotations of data samples which the current prediction model is uncertain about. However, the usage of uncertainty sampling has been largely heuristic: (i) There is no consensus on the proper definition of "uncertainty" for a specific task under a specific loss; (ii) There is no theoretical guarantee that prescribes a standard protocol to implement the algorithm, for example, how to handle the sequentially arrived annotated data under the framework of optimization algorithms such as stochastic gradient descent. In this work, we systematically examine uncertainty sampling algorithms under both stream-based and pool-based active learning. We propose a notion of equivalent loss which depends on the used uncertainty measure and the original loss function and establish that an uncertainty sampling algorithm essentially optimizes against such an equivalent loss. The perspective verifies the properness of existing uncertainty measures from two aspects: surrogate property and loss convexity. Furthermore, we propose a new notion for designing uncertainty measures called \textit{loss as uncertainty}. The idea is to use the conditional expected loss given the features as the uncertainty measure. Such an uncertainty measure has nice analytical properties and generality to cover both classification and regression problems, which enable us to provide the first generalization bound for uncertainty sampling algorithms under both stream-based and pool-based settings, in the full generality of the underlying model and problem. Lastly, we establish connections between certain variants of the uncertainty sampling algorithms with risk-sensitive objectives and distributional robustness, which can partly explain the advantage of uncertainty sampling algorithms when the sample size is small.

Abstract: General purpose agents will require large repertoires of skills. Empowerment -- the maximum mutual information between skills and the states -- provides a pathway for learning large collections of distinct skills, but mutual information is difficult to optimize. We introduce a new framework, Hierarchical Empowerment, that makes computing empowerment more tractable by integrating concepts from Goal-Conditioned Hierarchical Reinforcement Learning. Our framework makes two specific contributions. First, we introduce a new variational lower bound on mutual information that can be used to compute empowerment over short horizons. Second, we introduce a hierarchical architecture for computing empowerment over exponentially longer time scales. We verify the contributions of the framework in a series of simulated robotics tasks. In a popular ant navigation domain, our four level agents are able to learn skills that cover a surface area over two orders of magnitude larger than prior work.

Abstract: Numerous benchmarks for Few-Shot Learning have been proposed in the last decade. However all of these benchmarks focus on performance averaged over many tasks, and the question of how to reliably evaluate and tune models trained for individual tasks in this regime has not been addressed. This paper presents the first investigation into task-level evaluation -- a fundamental step when deploying a model. We measure the accuracy of performance estimators in the few-shot setting, consider strategies for model selection, and examine the reasons for the failure of evaluators usually thought of as being robust. We conclude that cross-validation with a low number of folds is the best choice for directly estimating the performance of a model, whereas using bootstrapping or cross validation with a large number of folds is better for model selection purposes. Overall, we find that existing benchmarks for few-shot learning are not designed in such a way that one can get a reliable picture of how effectively methods can be used on individual tasks.

Abstract: The prevalent use of benchmarks in current offline reinforcement learning (RL) research has led to a neglect of the imbalance of real-world dataset distributions in the development of models. The real-world offline RL dataset is often imbalanced over the state space due to the challenge of exploration or safety considerations. In this paper, we specify properties of imbalanced datasets in offline RL, where the state coverage follows a power law distribution characterized by skewed policies. Theoretically and empirically, we show that typically offline RL methods based on distributional constraints, such as conservative Q-learning (CQL), are ineffective in extracting policies under the imbalanced dataset. Inspired by natural intelligence, we propose a novel offline RL method that utilizes the augmentation of CQL with a retrieval process to recall past related experiences, effectively alleviating the challenges posed by imbalanced datasets. We evaluate our method on several tasks in the context of imbalanced datasets with varying levels of imbalance, utilizing the variant of D4RL. Empirical results demonstrate the superiority of our method over other baselines.

Abstract: In modern day industry, clustering algorithms are daily routines of algorithm engineers. Although clustering algorithms experienced rapid growth before 2010. Innovation related to the research topic has stagnated after deep learning became the de facto industrial standard for machine learning applications. In 2007, a density-based clustering algorithm named DENCLUE was invented to solve clustering problem for nonlinear data structures. However, its parameter selection problem was largely neglected until 2011. In this paper, we propose a new approach to compute the optimal parameters for the DENCLUE algorithm, and discuss its performance in the experiment section.

Abstract: Cascades are a classical strategy to enable inference cost to vary adaptively across samples, wherein a sequence of classifiers are invoked in turn. A deferral rule determines whether to invoke the next classifier in the sequence, or to terminate prediction. One simple deferral rule employs the confidence of the current classifier, e.g., based on the maximum predicted softmax probability. Despite being oblivious to the structure of the cascade -- e.g., not modelling the errors of downstream models -- such confidence-based deferral often works remarkably well in practice. In this paper, we seek to better understand the conditions under which confidence-based deferral may fail, and when alternate deferral strategies can perform better. We first present a theoretical characterisation of the optimal deferral rule, which precisely characterises settings under which confidence-based deferral may suffer. We then study post-hoc deferral mechanisms, and demonstrate they can significantly improve upon confidence-based deferral in settings where (i) downstream models are specialists that only work well on a subset of inputs, (ii) samples are subject to label noise, and (iii) there is distribution shift between the train and test set.