相关论文: Curvature-informed multi-task learning for graph n…

Graph generative model evaluation necessitates understanding differences between graphs on the distributional level. This entails being able to harness salient attributes of graphs in an efficient manner. Curvature constitutes one such…

We present a novel methodology to jointly perform multi-task learning and infer intrinsic relationship among tasks by an interpretable and sparse graph. Unlike existing multi-task learning methodologies, the graph structure is not assumed…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

We propose meta-curvature (MC), a framework to learn curvature information for better generalization and fast model adaptation. MC expands on the model-agnostic meta-learner (MAML) by learning to transform the gradients in the inner…

A large driver of the complexity of graph learning is the interplay between structure and features. When analyzing the expressivity of graph neural networks, however, existing approaches ignore features in favor of structure, making it…

Numerous deep learning applications benefit from multi-task learning with multiple regression and classification objectives. In this paper we make the observation that the performance of such systems is strongly dependent on the relative…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Graph structure learning aims to learn connectivity in a graph from data. It is particularly important for many computer vision related tasks since no explicit graph structure is available for images for most cases. A natural way to…

Characterizing multipartite quantum systems is crucial for quantum computing and many-body physics. The problem, however, becomes challenging when the system size is large and the properties of interest involve correlations among a large…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

An increasingly popular machine learning paradigm is to pretrain a neural network (NN) on many tasks offline, then adapt it to downstream tasks, often by re-training only the last linear layer of the network. This approach yields strong…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Graph Neural Networks (GNNs) typically scale with the number of graph edges, making them well suited for sparse graphs but less efficient on dense graphs, such as point clouds or molecular interactions. A common remedy is to sparsify the…

Multi-task learning shows strikingly inconsistent results -- sometimes joint training helps substantially, sometimes it actively harms performance -- yet the field lacks a principled framework for predicting these outcomes. We identify a…

Hyperbolic neural networks (HNNs) have demonstrated notable efficacy in representing real-world data with hierarchical structures via exploiting the geometric properties of hyperbolic spaces characterized by negative curvatures. Curvature…

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…

Data science and artificial intelligence are playing an increasingly important role in the physical sciences. Unfortunately, in the field of energetic materials data scarcity limits the accuracy and even applicability of ML tools. To…

This paper formulates a multitask optimization problem where agents in the network have individual objectives to meet, or individual parameter vectors to estimate, subject to a smoothness condition over the graph. The smoothness condition…

The Multi-Task Learning (MTL) technique has been widely studied by word-wide researchers. The majority of current MTL studies adopt the hard parameter sharing structure, where hard layers tend to learn general representations over all tasks…