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Found 8 papers, 5 papers with code
Towards equilibrium molecular conformation generation with GFlowNets
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule.
A theory of continuous generative flow networks
Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects.
PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design
Catalyst materials play a crucial role in the electrochemical reactions involved in numerous industrial processes key to this transition, such as renewable energy storage and electrofuel synthesis.
Rethinking supervised learning: insights from biological learning and from calling it by its name
The renaissance of artificial neural networks was catalysed by the success of classification models, tagged by the community with the broader term supervised learning.
Further advantages of data augmentation on convolutional neural networks
As a matter of fact, convolutional neural networks for image object classification are typically trained with both data augmentation and explicit regularization, assuming the benefits of all techniques are complementary.
Learning robust visual representations using data augmentation invariance
Deep convolutional neural networks trained for image object categorization have shown remarkable similarities with representations found across the primate ventral visual stream.
Data augmentation instead of explicit regularization
Despite the fact that some (explicit) regularization techniques, such as weight decay and dropout, require costly fine-tuning of sensitive hyperparameters, the interplay between them and other elements that provide implicit regularization is not well understood yet.
Do deep nets really need weight decay and dropout?
The impressive success of modern deep neural networks on computer vision tasks has been achieved through models of very large capacity compared to the number of available training examples.
