相关论文: Approximate Label Symmetries Improve Data Scaling

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a comparative assessment of ML models based on state-of-the-art…

High-quality data is a key aspect of modern machine learning. However, labels generated by humans suffer from issues like label noise and class ambiguities. We raise the question of whether hard labels are sufficient to represent the…

Learning and compression are driven by the common aim of identifying and exploiting statistical regularities in data, which opens the door for fertile collaboration between these areas. A promising group of compression techniques for…

In this paper, we propose a family of label recovery problems on weighted Euclidean random graphs. The vertices of a graph are embedded in $\mathbb{R}^d$ according to a Poisson point process, and are assigned to a discrete community label.…

As hashing becomes an increasingly appealing technique for large-scale image retrieval, multi-label hashing is also attracting more attention for the ability to exploit multi-level semantic contents. In this paper, we propose a novel deep…

The successful training of deep neural networks requires addressing challenges such as overfitting, numerical instabilities leading to divergence, and increasing variance in the residual stream. A common solution is to apply regularization…

Machine learning (ML) models have achieved strikingly high accuracies in spectroscopic classification tasks, often without a clear proof that those models used chemically meaningful features. Existing studies have linked these results to…

The major challenge of learning from multi-label data has arisen from the overwhelming size of label space which makes this problem NP-hard. This problem can be alleviated by gradually involving easy to hard tags into the learning process.…

Prior work has explored directly regularizing the output distributions of probabilistic models to alleviate peaky (i.e. over-confident) predictions, a common sign of overfitting. This class of techniques, of which label smoothing is one,…

We design a deep-learning algorithm for the discovery and identification of the continuous group of symmetries present in a labeled dataset. We use fully connected neural networks to model the symmetry transformations and the corresponding…

Unsupervised Deep Distance Metric Learning (UDML) aims to learn sample similarities in the embedding space from an unlabeled dataset. Traditional UDML methods usually use the triplet loss or pairwise loss which requires the mining of…

We explore unique considerations involved in fitting ML models to data with very high precision, as is often required for science applications. We empirically compare various function approximation methods and study how they scale with…

In multi-label classification tasks, each problem instance is associated with multiple classes simultaneously. In such settings, the correlation between labels contains valuable information that can be used to obtain more accurate…

Label smoothing is widely used in deep neural networks for multi-class classification. While it enhances model generalization and reduces overconfidence by aiming to lower the probability for the predicted class, it distorts the predicted…

Predicting material properties is crucial for designing better batteries, semiconductors, and medical devices. Deep learning helps scientists quickly find promising materials by predicting their energy, forces, and stresses. Companies scale…

In reality, learning from multi-view multi-label data inevitably confronts three challenges: missing labels, incomplete views, and non-aligned views. Existing methods mainly concern the first two and commonly need multiple assumptions to…

Diminishing the impact of false-positive labels is critical for conducting disambiguation in partial label learning. However, the existing disambiguation strategies mainly focus on exploiting the characteristics of individual partial label…

Symmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to the physical sciences. This is especially true for models…