Active learning (AL) is a machine learning algorithm that can achieve greater accuracy with fewer labeled training instances, for having the ability to ask oracles to label the most valuable unlabeled data chosen iteratively and heuristically by query strategies. Scientific experiments nowadays, though becoming increasingly automated, are still suffering from human involvement in the designing process and the exhaustive search in the experimental space. This article performs a retrospective study on a drug response dataset using the proposed AL scheme comprised of the matrix factorization method of alternating least square (ALS) and deep neural networks (DNN). This article also proposes an AL query strategy based on expected loss minimization. As a result, the retrospective study demonstrates that scientific experimental design, instead of being manually set, can be optimized by AL, and the proposed query strategy ELM sampling shows better experimental performance than other ones such as random sampling and uncertainty sampling.
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We study a new two-time-scale stochastic gradient method for solving optimization problems, where the gradients are computed with the aid of an auxiliary variable under samples generated by time-varying Markov random processes parameterized by the underlying optimization variable. These time-varying samples make gradient directions in our update biased and dependent, which can potentially lead to the divergence of the iterates. In our two-time-scale approach, one scale is to estimate the true gradient from these samples, which is then used to update the estimate of the optimal solution. While these two iterates are implemented simultaneously, the former is updated "faster" (using bigger step sizes) than the latter (using smaller step sizes). Our first contribution is to characterize the finite-time complexity of the proposed two-time-scale stochastic gradient method. In particular, we provide explicit formulas for the convergence rates of this method under different structural assumptions, namely, strong convexity, convexity, the Polyak-Lojasiewicz condition, and general non-convexity. We apply our framework to two problems in control and reinforcement learning. First, we look at the standard online actor-critic algorithm over finite state and action spaces and derive a convergence rate of O(k^(-2/5)), which recovers the best known rate derived specifically for this problem. Second, we study an online actor-critic algorithm for the linear-quadratic regulator and show that a convergence rate of O(k^(-2/3)) is achieved. This is the first time such a result is known in the literature. Finally, we support our theoretical analysis with numerical simulations where the convergence rates are visualized.
We present a new data-driven approach with physics-based priors to scene-level normal estimation from a single polarization image. Existing shape from polarization (SfP) works mainly focus on estimating the normal of a single object rather than complex scenes in the wild. A key barrier to high-quality scene-level SfP is the lack of real-world SfP data in complex scenes. Hence, we contribute the first real-world scene-level SfP dataset with paired input polarization images and ground-truth normal maps. Then we propose a learning-based framework with a multi-head self-attention module and viewing encoding, which is designed to handle increasing polarization ambiguities caused by complex materials and non-orthographic projection in scene-level SfP. Our trained model can be generalized to far-field outdoor scenes as the relationship between polarized light and surface normals is not affected by distance. Experimental results demonstrate that our approach significantly outperforms existing SfP models on two datasets. Our dataset and source code will be publicly available at //github.com/ChenyangLEI/sfp-wild
Recent advances in natural language processing (NLP) have led to strong text classification models for many tasks. However, still often thousands of examples are needed to train models with good quality. This makes it challenging to quickly develop and deploy new models for real world problems and business needs. Few-shot learning and active learning are two lines of research, aimed at tackling this problem. In this work, we combine both lines into FASL, a platform that allows training text classification models using an iterative and fast process. We investigate which active learning methods work best in our few-shot setup. Additionally, we develop a model to predict when to stop annotating. This is relevant as in a few-shot setup we do not have access to a large validation set.
We study online convex optimization with switching costs, a practically important but also extremely challenging problem due to the lack of complete offline information. By tapping into the power of machine learning (ML) based optimizers, ML-augmented online algorithms (also referred to as expert calibration in this paper) have been emerging as state of the art, with provable worst-case performance guarantees. Nonetheless, by using the standard practice of training an ML model as a standalone optimizer and plugging it into an ML-augmented algorithm, the average cost performance can be even worse than purely using ML predictions. In order to address the "how to learn" challenge, we propose EC-L2O (expert-calibrated learning to optimize), which trains an ML-based optimizer by explicitly taking into account the downstream expert calibrator. To accomplish this, we propose a new differentiable expert calibrator that generalizes regularized online balanced descent and offers a provably better competitive ratio than pure ML predictions when the prediction error is large. For training, our loss function is a weighted sum of two different losses -- one minimizing the average ML prediction error for better robustness, and the other one minimizing the post-calibration average cost. We also provide theoretical analysis for EC-L2O, highlighting that expert calibration can be even beneficial for the average cost performance and that the high-percentile tail ratio of the cost achieved by EC-L2O to that of the offline optimal oracle (i.e., tail cost ratio) can be bounded. Finally, we test EC-L2O by running simulations for sustainable datacenter demand response. Our results demonstrate that EC-L2O can empirically achieve a lower average cost as well as a lower competitive ratio than the existing baseline algorithms.
Learning program representations has been the core prerequisite of code intelligent tasks such as code search and code clone detection. The state-of-the-art pre-trained models such as CodeBERT require the availability of large-scale code corpora. However, gathering training samples can be costly and infeasible for domain-specific languages such as Solidity for smart contracts. In this paper, we propose Zecoler, a zero-shot learning approach for code representations. Zecoler is built upon a pre-trained programming language model. In order to elicit knowledge from the pre-trained models efficiently, Zecoler casts the downstream tasks to the same form of pre-training tasks by inserting trainable prompts into the original input. Then, it employs the prompt learning technique which optimizes the pre-trained model by merely adjusting the original input. This enables the representation model to efficiently fit the scarce task-oriented data while reusing pre-trained knowledge. We evaluate Zecoler in three code intelligent tasks in two program languages that have no training samples, namely, Solidity and Go, with model trained in corpora of common languages such as Java. Experimental results show that our approach significantly outperforms baseline models in both zero-shot and few-shot settings.
We propose in this paper a data driven state estimation scheme for generating nonlinear reduced models for parametric families of PDEs, directly providing data-to-state maps, represented in terms of Deep Neural Networks. A major constituent is a sensor-induced decomposition of a model-compliant Hilbert space warranting approximation in problem relevant metrics. It plays a similar role as in a Parametric Background Data Weak framework for state estimators based on Reduced Basis concepts. Extensive numerical tests shed light on several optimization strategies that are to improve robustness and performance of such estimators.
Agents that interact with other agents often do not know a priori what the other agents' strategies are, but have to maximise their own online return while interacting with and learning about others. The optimal adaptive behaviour under uncertainty over the other agents' strategies w.r.t. some prior can in principle be computed using the Interactive Bayesian Reinforcement Learning framework. Unfortunately, doing so is intractable in most settings, and existing approximation methods are restricted to small tasks. To overcome this, we propose to meta-learn approximate belief inference and Bayes-optimal behaviour for a given prior. To model beliefs over other agents, we combine sequential and hierarchical Variational Auto-Encoders, and meta-train this inference model alongside the policy. We show empirically that our approach outperforms existing methods that use a model-free approach, sample from the approximate posterior, maintain memory-free models of others, or do not fully utilise the known structure of the environment.
Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, Chignolin and Bovine Pancreatic Trypsin Inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.
The Model Order Reduction (MOR) technique can provide compact numerical models for fast simulation. Different from the intrusive MOR methods, the non-intrusive MOR does not require access to the Full Order Models (FOMs), especially system matrices. Since the non-intrusive MOR methods strongly rely on the snapshots of the FOMs, constructing good snapshot sets becomes crucial. In this work, we propose a new active learning approach with two novelties. A novel idea with our approach is the use of single-time step snapshots from the system states taken from an estimation of the reduced-state space. These states are selected using a greedy strategy supported by an error estimator based Gaussian Process Regression (GPR). Additionally, we introduce a use case-independent validation strategy based on Probably Approximately Correct (PAC) learning. In this work, we use Artificial Neural Networks (ANNs) to identify the Reduced Order Model (ROM), however the method could be similarly applied to other ROM identification methods. The performance of the whole workflow is tested by a 2-D thermal conduction and a 3-D vacuum furnace model. With little required user interaction and a training strategy independent to a specific use case, the proposed method offers a huge potential for industrial usage to create so-called executable Digital Twins (DTs).
In this paper, we propose a deep reinforcement learning framework called GCOMB to learn algorithms that can solve combinatorial problems over large graphs. GCOMB mimics the greedy algorithm in the original problem and incrementally constructs a solution. The proposed framework utilizes Graph Convolutional Network (GCN) to generate node embeddings that predicts the potential nodes in the solution set from the entire node set. These embeddings enable an efficient training process to learn the greedy policy via Q-learning. Through extensive evaluation on several real and synthetic datasets containing up to a million nodes, we establish that GCOMB is up to 41% better than the state of the art, up to seven times faster than the greedy algorithm, robust and scalable to large dynamic networks.
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