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The transition state (TS) calculation is a grand challenge for computational intensive energy function. 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. TS 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.
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Modern computing and communication technologies can make data collection procedures very efficient. However, our ability to analyze large data sets and/or to extract information out from them is hard-pressed to keep up with our capacities for data collection. Among these huge data sets, some of them are not collected for any particular research purpose. For a classification problem, this means that the essential label information may not be readily obtainable, in the data set in hands, and an extra labeling procedure is required such that we can have enough label information to be used for constructing a classification model. When the size of a data set is huge, to label each subject in it will cost a lot in both capital and time. Thus, it is an important issue to decide which subjects should be labeled first in order to efficiently reduce the training cost/time. Active learning method is a promising outlet for this situation, because with the active learning ideas, we can select the unlabeled subjects sequentially without knowing their label information. In addition, there will be no confirmed information about the essential variables for constructing an efficient classification rule. Thus, how to merge a variable selection scheme with an active learning procedure is of interest. In this paper, we propose a procedure for building binary classification models when the complete label information is not available in the beginning of the training stage. We study an model-based active learning procedure with sequential variable selection schemes, and discuss the results of the proposed procedure from both theoretical and numerical aspects.
The objective of active learning (AL) is to train classification models with less number of labeled instances by selecting only the most informative instances for labeling. The AL algorithms designed for other data types such as images and text do not perform well on graph-structured data. Although a few heuristics-based AL algorithms have been proposed for graphs, a principled approach is lacking. In this paper, we propose MetAL, an AL approach that selects unlabeled instances that directly improve the future performance of a classification model. For a semi-supervised learning problem, we formulate the AL task as a bilevel optimization problem. Based on recent work in meta-learning, we use the meta-gradients to approximate the impact of retraining the model with any unlabeled instance on the model performance. Using multiple graph datasets belonging to different domains, we demonstrate that MetAL efficiently outperforms existing state-of-the-art AL algorithms.
Broad adoption of machine learning techniques has increased privacy concerns for models trained on sensitive data such as medical records. Existing techniques for training differentially private (DP) models give rigorous privacy guarantees, but applying these techniques to neural networks can severely degrade model performance. This performance reduction is an obstacle to deploying private models in the real world. In this work, we improve the performance of DP models by fine-tuning them through active learning on public data. We introduce two new techniques - DIVERSEPUBLIC and NEARPRIVATE - for doing this fine-tuning in a privacy-aware way. For the MNIST and SVHN datasets, these techniques improve state-of-the-art accuracy for DP models while retaining privacy guarantees.
In many classification problems unlabelled data is abundant and a subset can be chosen for labelling. This defines the context of active learning (AL), where methods systematically select that subset, to improve a classifier by retraining. Given a classification problem, and a classifier trained on a small number of labelled examples, consider the selection of a single further example. This example will be labelled by the oracle and then used to retrain the classifier. This example selection raises a central question: given a fully specified stochastic description of the classification problem, which example is the optimal selection? If optimality is defined in terms of loss, this definition directly produces expected loss reduction (ELR), a central quantity whose maximum yields the optimal example selection. This work presents a new theoretical approach to AL, example quality, which defines optimal AL behaviour in terms of ELR. Once optimal AL behaviour is defined mathematically, reasoning about this abstraction provides insights into AL. In a theoretical context the optimal selection is compared to existing AL methods, showing that heuristics can make sub-optimal selections. Algorithms are constructed to estimate example quality directly. A large-scale experimental study shows these algorithms to be competitive with standard AL methods.
Discovering causal structures from data is a challenging inference problem of fundamental importance in all areas of science. The appealing scaling properties of neural networks have recently led to a surge of interest in differentiable neural network-based methods for learning causal structures from data. So far differentiable causal discovery has focused on static datasets of observational or interventional origin. In this work, we introduce an active intervention-targeting mechanism which enables a quick identification of the underlying causal structure of the data-generating process. Our method significantly reduces the required number of interactions compared with random intervention targeting and is applicable for both discrete and continuous optimization formulations of learning the underlying directed acyclic graph (DAG) from data. We examine the proposed method across a wide range of settings and demonstrate superior performance on multiple benchmarks from simulated to real-world data.
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