We explore the fundamental problem of sorting through the lens of learning-augmented algorithms, where algorithms can leverage possibly erroneous predictions to improve their efficiency. We consider two different settings: In the first setting, each item is provided a prediction of its position in the sorted list. In the second setting, we assume there is a "quick-and-dirty" way of comparing items, in addition to slow-and-exact comparisons. For both settings, we design new and simple algorithms using only $O(\sum_i \log \eta_i)$ exact comparisons, where $\eta_i$ is a suitably defined prediction error for the $i$th element. In particular, as the quality of predictions deteriorates, the number of comparisons degrades smoothly from $O(n)$ to $O(n\log n)$. We prove that the comparison complexity is theoretically optimal with respect to the examined error measures. An experimental evaluation against existing adaptive and non-adaptive sorting algorithms demonstrates the potential of applying learning-augmented algorithms in sorting tasks.
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Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not static but in continuous motion in the 3D Euclidean space, forming a potential energy surface. Therefore, it is desirable to generate multiple conformations in advance and extract molecular representations using a 4D-QSAR model that incorporates multiple conformations. However, this approach is impractical for drug and material discovery tasks because of the computational cost of obtaining multiple conformations. To address this issue, we propose a pre-training method for molecular GNNs using an existing dataset of molecular conformations to generate a latent vector universal to multiple conformations from a 2D molecular graph. Our method, called Boltzmann GNN, is formulated by maximizing the conditional marginal likelihood of a conditional generative model for conformations generation. We show that our model has a better prediction performance for molecular properties than existing pre-training methods using molecular graphs and three-dimensional molecular structures.
We consider the problem of numerically approximating the solutions to a partial differential equation (PDE) when there is insufficient information to determine a unique solution. Our main example is the Poisson boundary value problem, when the boundary data is unknown and instead one observes finitely many linear measurements of the solution. We view this setting as an optimal recovery problem and develop theory and numerical algorithms for its solution. The main vehicle employed is the derivation and approximation of the Riesz representers of these functionals with respect to relevant Hilbert spaces of harmonic functions.
The problem of sample complexity of online reinforcement learning is often studied in the literature without taking into account any partial knowledge about the system dynamics that could potentially accelerate the learning process. In this paper, we study the sample complexity of online Q-learning methods when some prior knowledge about the dynamics is available or can be learned efficiently. We focus on systems that evolve according to an additive disturbance model of the form $S_{h+1} = f(S_h, A_h) + W_h$, where $f$ represents the underlying system dynamics, and $W_h$ are unknown disturbances independent of states and actions. In the setting of finite episodic Markov decision processes with $S$ states, $A$ actions, and episode length $H$, we present an optimistic Q-learning algorithm that achieves $\tilde{\mathcal{O}}(\text{Poly}(H)\sqrt{T})$ regret under perfect knowledge of $f$, where $T$ is the total number of interactions with the system. This is in contrast to the typical $\tilde{\mathcal{O}}(\text{Poly}(H)\sqrt{SAT})$ regret for existing Q-learning methods. Further, if only a noisy estimate $\hat{f}$ of $f$ is available, our method can learn an approximately optimal policy in a number of samples that is independent of the cardinalities of state and action spaces. The sub-optimality gap depends on the approximation error $\hat{f}-f$, as well as the Lipschitz constant of the corresponding optimal value function. Our approach does not require modeling of the transition probabilities and enjoys the same memory complexity as model-free methods.
Physical reasoning is a crucial aspect in the development of general AI systems, given that human learning starts with interacting with the physical world before progressing to more complex concepts. Although researchers have studied and assessed the physical reasoning of AI approaches through various specific benchmarks, there is no comprehensive approach to evaluating and measuring progress. Therefore, we aim to offer an overview of existing benchmarks and their solution approaches and propose a unified perspective for measuring the physical reasoning capacity of AI systems. We select benchmarks that are designed to test algorithmic performance in physical reasoning tasks. While each of the selected benchmarks poses a unique challenge, their ensemble provides a comprehensive proving ground for an AI generalist agent with a measurable skill level for various physical reasoning concepts. This gives an advantage to such an ensemble of benchmarks over other holistic benchmarks that aim to simulate the real world by intertwining its complexity and many concepts. We group the presented set of physical reasoning benchmarks into subcategories so that more narrow generalist AI agents can be tested first on these groups.
Much research has been devoted to the problem of learning fair representations; however, they do not explicitly the relationship between latent representations. In many real-world applications, there may be causal relationships between latent representations. Furthermore, most fair representation learning methods focus on group-level fairness and are based on correlations, ignoring the causal relationships underlying the data. In this work, we theoretically demonstrate that using the structured representations enable downstream predictive models to achieve counterfactual fairness, and then we propose the Counterfactual Fairness Variational AutoEncoder (CF-VAE) to obtain structured representations with respect to domain knowledge. The experimental results show that the proposed method achieves better fairness and accuracy performance than the benchmark fairness methods.
Triple extraction is an essential task in information extraction for natural language processing and knowledge graph construction. In this paper, we revisit the end-to-end triple extraction task for sequence generation. Since generative triple extraction may struggle to capture long-term dependencies and generate unfaithful triples, we introduce a novel model, contrastive triple extraction with a generative transformer. Specifically, we introduce a single shared transformer module for encoder-decoder-based generation. To generate faithful results, we propose a novel triplet contrastive training object. Moreover, we introduce two mechanisms to further improve model performance (i.e., batch-wise dynamic attention-masking and triple-wise calibration). Experimental results on three datasets (i.e., NYT, WebNLG, and MIE) show that our approach achieves better performance than that of baselines.
It is important to detect anomalous inputs when deploying machine learning systems. The use of larger and more complex inputs in deep learning magnifies the difficulty of distinguishing between anomalous and in-distribution examples. At the same time, diverse image and text data are available in enormous quantities. We propose leveraging these data to improve deep anomaly detection by training anomaly detectors against an auxiliary dataset of outliers, an approach we call Outlier Exposure (OE). This enables anomaly detectors to generalize and detect unseen anomalies. In extensive experiments on natural language processing and small- and large-scale vision tasks, we find that Outlier Exposure significantly improves detection performance. We also observe that cutting-edge generative models trained on CIFAR-10 may assign higher likelihoods to SVHN images than to CIFAR-10 images; we use OE to mitigate this issue. We also analyze the flexibility and robustness of Outlier Exposure, and identify characteristics of the auxiliary dataset that improve performance.
In structure learning, the output is generally a structure that is used as supervision information to achieve good performance. Considering the interpretation of deep learning models has raised extended attention these years, it will be beneficial if we can learn an interpretable structure from deep learning models. In this paper, we focus on Recurrent Neural Networks (RNNs) whose inner mechanism is still not clearly understood. We find that Finite State Automaton (FSA) that processes sequential data has more interpretable inner mechanism and can be learned from RNNs as the interpretable structure. We propose two methods to learn FSA from RNN based on two different clustering methods. We first give the graphical illustration of FSA for human beings to follow, which shows the interpretability. From the FSA's point of view, we then analyze how the performance of RNNs are affected by the number of gates, as well as the semantic meaning behind the transition of numerical hidden states. Our results suggest that RNNs with simple gated structure such as Minimal Gated Unit (MGU) is more desirable and the transitions in FSA leading to specific classification result are associated with corresponding words which are understandable by human beings.
Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.
We propose a new method for event extraction (EE) task based on an imitation learning framework, specifically, inverse reinforcement learning (IRL) via generative adversarial network (GAN). The GAN estimates proper rewards according to the difference between the actions committed by the expert (or ground truth) and the agent among complicated states in the environment. EE task benefits from these dynamic rewards because instances and labels yield to various extents of difficulty and the gains are expected to be diverse -- e.g., an ambiguous but correctly detected trigger or argument should receive high gains -- while the traditional RL models usually neglect such differences and pay equal attention on all instances. Moreover, our experiments also demonstrate that the proposed framework outperforms state-of-the-art methods, without explicit feature engineering.
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