相关论文: Kryptonite-N: Machine Learning Strikes Back

Kernel machines have sustained continuous progress in the field of quantum chemistry. In particular, they have proven to be successful in the low-data regime of force field reconstruction. This is because many equivariances and invariances…

Modifications to a neural network's input and output layers are often required to accommodate the specificities of most practical learning tasks. However, the impact of such changes on architecture's approximation capabilities is largely…

A novel general neural network (GNN) is proposed for two-class data mining in this study. In a GNN, each attribute in the dataset is treated as a node, with each pair of nodes being connected by an arc. The reliability is of each arc, which…

The generation and collection of big data series are becoming an integral part of many emerging applications in sciences, IoT, finance, and web applications among several others. The terabyte-scale of data series has motivated recent…

Our work intends to show that: (1) Quantum Neural Networks (QNN) can be mapped onto spinnetworks, with the consequence that the level of analysis of their operation can be carried out on the side of Topological Quantum Field Theories…

In the rapidly growing literature on explanation algorithms, it often remains unclear what precisely these algorithms are for and how they should be used. In this position paper, we argue for a novel and pragmatic perspective: Explainable…

A coreset for a set of points is a small subset of weighted points that approximately preserves important properties of the original set. Specifically, if $P$ is a set of points, $Q$ is a set of queries, and $f:P\times Q\to\mathbb{R}$ is a…

In their seminal paper that initiated the field of algorithmic mechanism design, \citet{NR99} studied the problem of designing strategyproof mechanisms for scheduling jobs on unrelated machines aiming to minimize the makespan. They provided…

The universality properties of kernels characterize the class of functions that can be approximated in the associated reproducing kernel Hilbert space and are of fundamental importance in the theoretical underpinning of kernel methods in…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Deep neural networks (DNNs) have shown great success in many machine learning tasks. Their training is challenging since the loss surface of the network architecture is generally non-convex, or even non-smooth. How and under what…

While deep neural networks (DNNs) have been increasingly applied to choice analysis showing high predictive power, it is unclear to what extent researchers can interpret economic information from DNNs. This paper demonstrates that DNNs can…

With the advent of large labelled datasets and high-capacity models, the performance of machine vision systems has been improving rapidly. However, the technology has still major limitations, starting from the fact that different vision…

Overparametrization has become a de facto standard in machine learning. Despite numerous efforts, our understanding of how and where overparametrization helps model accuracy and robustness is still limited. To this end, here we conduct an…

In recent years, functional linear models have attracted growing attention in statistics and machine learning, with the aim of recovering the slope function or its functional predictor. This paper considers online regularized learning…

k-nearest neighbour (kNN) is one of the most prominent, simple and basic algorithm used in machine learning and data mining. However, kNN has limited prediction ability, i.e., kNN cannot predict any instance correctly if it does not belong…

Deep learning (DL) has had unprecedented success and is now entering scientific computing with full force. However, current DL methods typically suffer from instability, even when universal approximation properties guarantee the existence…

Neural networks achieve outstanding accuracy in classification and regression tasks. However, understanding their behavior still remains an open challenge that requires questions to be addressed on the robustness, explainability and…

Machine learning models such as Transformers or LSTMs struggle with tasks that are compositional in nature such as those involving reasoning/inference. Although many datasets exist to evaluate compositional generalization, when it comes to…

Machine learning potential enables molecular dynamics simulations of systems beyond the capability of classical force fields. The traditional approach to develop structural sets for training machine learning potential typically generate a…