Related papers: Automatic hyperparameter selection in Autodock

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The three-dimensional shape and conformation of small-molecule ligands are critical for biomolecular recognition, yet encoding 3D geometry has not improved ligand-based virtual screening approaches. We describe an end-to-end deep learning…

As data volumes expand rapidly, distributed machine learning has become essential for addressing the growing computational demands of modern AI systems. However, training models in distributed environments is challenging with participants…

Multi-robot systems, particularly mobile manipulators, face challenges in control coordination and dynamic stability when working together. To address this issue, this study proposes MobiDock, a modular self-reconfigurable mobile…

We describe the design and implementation of an autonomous adaptive software agent that addresses the practical problem of observing undersampled, periodic, time-varying phenomena using a network of HTN-compliant robotic telescopes. The…

The optimization of algorithm (hyper-)parameters is crucial for achieving peak performance across a wide range of domains, ranging from deep neural networks to solvers for hard combinatorial problems. The resulting algorithm configuration…

Automatic or assisted workflow composition is a field of intense research for applications to the world wide web or to business process modeling. Workflow composition is traditionally addressed in various ways, generally via theorem proving…

We introduce a new convolutional AutoEncoder architecture for user modelling and recommendation tasks with several improvements over the state of the art. Firstly, our model has the flexibility to learn a set of associations and…

Nanophotonics finds ever broadening applications requiring complex component designs with a large number of parameters to be simultaneously optimized. Recent methodologies employing optimization algorithms commonly focus on a single design…

Most models in machine learning contain at least one hyperparameter to control for model complexity. Choosing an appropriate set of hyperparameters is both crucial in terms of model accuracy and computationally challenging. In this work we…

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by…

For many machine learning algorithms, predictive performance is critically affected by the hyperparameter values used to train them. However, tuning these hyperparameters can come at a high computational cost, especially on larger datasets,…

We present AutoOptimization, a novel multi-objective optimization framework for adapting user interfaces. From a user's verbal preferences for changing a UI, our framework guides a prioritization-based Pareto frontier search over candidate…

The determination of chemical mixture components is vital to a multitude of scientific fields. Oftentimes spectroscopic methods are employed to decipher the composition of these mixtures. However, the sheer density of spectral features…

Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph…

Autoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here, we use composition-based…

To address the challenges of reliability analysis in high-dimensional probability spaces, this paper proposes a new metamodeling method that couples active subspace, heteroscedastic Gaussian process, and active learning. The active subspace…

Modern recommendation systems can be broadly divided into two key stages: the ranking stage, where the system predicts various user engagements (e.g., click-through rate, like rate, follow rate, watch time), and the value model stage, which…

Neural networks and deep learning are changing the way that artificial intelligence is being done. Efficiently choosing a suitable network architecture and fine-tune its hyper-parameters for a specific dataset is a time-consuming task given…

The application of radio-based positioning systems is ever increasing. In light of the dissemination of the Internet of Things and location-aware communication systems, the demands on localization architectures and amount of possible use…