The saddle point (SP) calculation is a grand challenge for computationally intensive energy function in computational chemistry area, where the saddle point may represent the transition state (TS). The traditional methods need to evaluate the gradients of the energy function at a very large number of locations. To reduce the number of expensive computations of the true gradients, we propose an active learning framework consisting of a statistical surrogate model, Gaussian process regression (GPR) for the energy function, and a single-walker dynamics method, gentle accent dynamics (GAD), for the saddle-type transition states. SP is detected by the GAD applied to the GPR surrogate for the gradient vector and the Hessian matrix. Our key ingredient for efficiency improvements is an active learning method which sequentially designs the most informative locations and takes evaluations of the original model at these locations to train GPR. We formulate this active learning task as the optimal experimental design problem and propose a very efficient sample-based sub-optimal criterion to construct the optimal locations. We show that the new method significantly decreases the required number of energy or force evaluations of the original model.
During the past decade, many anomaly detection approaches have been introduced in different fields such as network monitoring, fraud detection, and intrusion detection. However, they require understanding of data pattern and often need a long off-line period to build a model or network for the target data. Providing real-time and proactive anomaly detection for streaming time series without human intervention and domain knowledge is highly valuable since it greatly reduces human effort and enables appropriate countermeasures to be undertaken before a disastrous damage, failure, or other harmful event occurs. However, this issue has not been well studied yet. To address it, this paper proposes RePAD, which is a Real-time Proactive Anomaly Detection algorithm for streaming time series based on Long Short-Term Memory (LSTM). RePAD utilizes short-term historic data points to predict and determine whether or not the upcoming data point is a sign that an anomaly is likely to happen in the near future. By dynamically adjusting the detection threshold over time, RePAD is able to tolerate minor pattern change in time series and detect anomalies either proactively or on time. Experiments based on two time series datasets collected from the Numenta Anomaly Benchmark demonstrate that RePAD is able to proactively detect anomalies and provide early warnings in real time without human intervention and domain knowledge.
Machine learning is the dominant approach to artificial intelligence, through which computers learn from data and experience. In the framework of supervised learning, for a computer to learn from data accurately and efficiently, some auxiliary information about the data distribution and target function should be provided to it through the learning model. This notion of auxiliary information relates to the concept of regularization in statistical learning theory. A common feature among real-world datasets is that data domains are multiscale and target functions are well-behaved and smooth. In this paper, we propose a learning model that exploits this multiscale data structure and discuss its statistical and computational benefits. The hierarchical learning model is inspired by the logical and progressive easy-to-hard learning mechanism of human beings and has interpretable levels. The model apportions computational resources according to the complexity of data instances and target functions. This property can have multiple benefits, including higher inference speed and computational savings in training a model for many users or when training is interrupted. We provide a statistical analysis of the learning mechanism using multiscale entropies and show that it can yield significantly stronger guarantees than uniform convergence bounds.
In many domains such as transportation and logistics, search and rescue, or cooperative surveillance, tasks are pending to be allocated with the consideration of possible execution uncertainties. Existing task coordination algorithms either ignore the stochastic process or suffer from the computational intensity. Taking advantage of the weakly coupled feature of the problem and the opportunity for coordination in advance, we propose a decentralized auction-based coordination strategy using a newly formulated score function which is generated by forming the problem into task-constrained Markov decision processes (MDPs). The proposed method guarantees convergence and at least 50% optimality in the premise of a submodular reward function. Furthermore, for the implementation on large-scale applications, an approximate variant of the proposed method, namely Deep Auction, is also suggested with the use of neural networks, which is evasive of the troublesome for constructing MDPs. Inspired by the well-known actor-critic architecture, two Transformers are used to map observations to action probabilities and cumulative rewards respectively. Finally, we demonstrate the performance of the two proposed approaches in the context of drone deliveries, where the stochastic planning for the drone league is cast into a stochastic price-collecting Vehicle Routing Problem (VRP) with time windows. Simulation results are compared with state-of-the-art methods in terms of solution quality, planning efficiency and scalability.
With an ever-growing number of parameters defining increasingly complex networks, Deep Learning has led to several breakthroughs surpassing human performance. As a result, data movement for these millions of model parameters causes a growing imbalance known as the memory wall. Neuromorphic computing is an emerging paradigm that confronts this imbalance by performing computations directly in analog memories. On the software side, the sequential Backpropagation algorithm prevents efficient parallelization and thus fast convergence. A novel method, Direct Feedback Alignment, resolves inherent layer dependencies by directly passing the error from the output to each layer. At the intersection of hardware/software co-design, there is a demand for developing algorithms that are tolerable to hardware nonidealities. Therefore, this work explores the interrelationship of implementing bio-plausible learning in-situ on neuromorphic hardware, emphasizing energy, area, and latency constraints. Using the benchmarking framework DNN+NeuroSim, we investigate the impact of hardware nonidealities and quantization on algorithm performance, as well as how network topologies and algorithm-level design choices can scale latency, energy and area consumption of a chip. To the best of our knowledge, this work is the first to compare the impact of different learning algorithms on Compute-In-Memory-based hardware and vice versa. The best results achieved for accuracy remain Backpropagation-based, notably when facing hardware imperfections. Direct Feedback Alignment, on the other hand, allows for significant speedup due to parallelization, reducing training time by a factor approaching N for N-layered networks.
We propose a model-free shrinking-dimer saddle dynamics for finding any-index saddle points and constructing the solution landscapes, in which the force in the standard saddle dynamics is replaced by a surrogate model trained by the Gassian process learning. By this means, the exact form of the model is no longer necessary such that the saddle dynamics could be implemented based only on some observations of the force. This data-driven approach not only avoids the modeling procedure that could be difficult or inaccurate, but also significantly reduces the number of queries of the force that may be expensive or time-consuming. We accordingly develop a sequential learning saddle dynamics algorithm to perform a sequence of local saddle dynamics, in which the queries of the training samples and the update or retraining of the surrogate force are performed online and around the latent trajectory in order to improve the accuracy of the surrogate model and the value of each sampling. Numerical experiments are performed to demonstrate the effectiveness and efficiency of the proposed algorithm.
We study different aspects of active learning with deep neural networks in a consistent and unified way. i) We investigate incremental and cumulative training modes which specify how the newly labeled data are used for training. ii) We study active learning w.r.t. the model configurations such as the number of epochs and neurons as well as the choice of batch size. iii) We consider in detail the behavior of query strategies and their corresponding informativeness measures and accordingly propose more efficient querying procedures. iv) We perform statistical analyses, e.g., on actively learned classes and test error estimation, that reveal several insights about active learning. v) We investigate how active learning with neural networks can benefit from pseudo-labels as proxies for actual labels.
Real-world datasets exhibit imbalances of varying types and degrees. Several techniques based on re-weighting and margin adjustment of loss are often used to enhance the performance of neural networks, particularly on minority classes. In this work, we analyze the class-imbalanced learning problem by examining the loss landscape of neural networks trained with re-weighting and margin-based techniques. Specifically, we examine the spectral density of Hessian of class-wise loss, through which we observe that the network weights converge to a saddle point in the loss landscapes of minority classes. Following this observation, we also find that optimization methods designed to escape from saddle points can be effectively used to improve generalization on minority classes. We further theoretically and empirically demonstrate that Sharpness-Aware Minimization (SAM), a recent technique that encourages convergence to a flat minima, can be effectively used to escape saddle points for minority classes. Using SAM results in a 6.2\% increase in accuracy on the minority classes over the state-of-the-art Vector Scaling Loss, leading to an overall average increase of 4\% across imbalanced datasets. The code is available at: //github.com/val-iisc/Saddle-LongTail.
Machine learning (ML) is a widely accepted means for supporting customized services for mobile devices and applications. Federated Learning (FL), which is a promising approach to implement machine learning while addressing data privacy concerns, typically involves a large number of wireless mobile devices to collect model training data. Under such circumstances, FL is expected to meet stringent training latency requirements in the face of limited resources such as demand for wireless bandwidth, power consumption, and computation constraints of participating devices. Due to practical considerations, FL selects a portion of devices to participate in the model training process at each iteration. Therefore, the tasks of efficient resource management and device selection will have a significant impact on the practical uses of FL. In this paper, we propose a spectrum allocation optimization mechanism for enhancing FL over a wireless mobile network. Specifically, the proposed spectrum allocation optimization mechanism minimizes the time delay of FL while considering the energy consumption of individual participating devices; thus ensuring that all the participating devices have sufficient resources to train their local models. In this connection, to ensure fast convergence of FL, a robust device selection is also proposed to help FL reach convergence swiftly, especially when the local datasets of the devices are not independent and identically distributed (non-iid). Experimental results show that (1) the proposed spectrum allocation optimization method optimizes time delay while satisfying the individual energy constraints; (2) the proposed device selection method enables FL to achieve the fastest convergence on non-iid datasets.
We study model-based reinforcement learning (RL) for episodic Markov decision processes (MDP) whose transition probability is parametrized by an unknown transition core with features of state and action. Despite much recent progress in analyzing algorithms in the linear MDP setting, the understanding of more general transition models is very restrictive. In this paper, we establish a provably efficient RL algorithm for the MDP whose state transition is given by a multinomial logistic model. To balance the exploration-exploitation trade-off, we propose an upper confidence bound-based algorithm. We show that our proposed algorithm achieves $\tilde{\mathcal{O}}(d \sqrt{H^3 T})$ regret bound where $d$ is the dimension of the transition core, $H$ is the horizon, and $T$ is the total number of steps. To the best of our knowledge, this is the first model-based RL algorithm with multinomial logistic function approximation with provable guarantees. We also comprehensively evaluate our proposed algorithm numerically and show that it consistently outperforms the existing methods, hence achieving both provable efficiency and practical superior performance.
The potential of graph convolutional neural networks for the task of zero-shot learning has been demonstrated recently. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, knowledge from distant nodes can get diluted when propagating through intermediate nodes, because current approaches to zero-shot learning use graph propagation schemes that perform Laplacian smoothing at each layer. We show that extensive smoothing does not help the task of regressing classifier weights in zero-shot learning. In order to still incorporate information from distant nodes and utilize the graph structure, we propose an Attentive Dense Graph Propagation Module (ADGPM). ADGPM allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants and an attention scheme is further used to weigh their contribution depending on the distance to the node. Finally, we illustrate that finetuning of the feature representation after training the ADGPM leads to considerable improvements. Our method achieves competitive results, outperforming previous zero-shot learning approaches.