Graph Transformers (GTs) such as SAN and GPS are graph processing models that combine Message-Passing GNNs (MPGNNs) with global Self-Attention. They were shown to …
Graph neural networks, which typically exchange information between local neighbors, often struggle to capture long-range interactions (LRIs) within the graph. Building a graph …
Proteins are complex biomolecules essential for numerous biological processes, making them crucial targets for advancements in molecular biology, medical research, and drug …
TA Trang, NK Ngo, DT Levy, TN Vo… - International …, 2024 - proceedings.mlr.press
Triangular meshes are widely used to represent three-dimensional objects. As a result, many recent works have addressed the need for geometric deep learning on 3D meshes …
NK Ngo, TS Hy - Machine Learning: Science and Technology, 2024 - iopscience.iop.org
Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for …
Directed evolution, a strategy for protein engineering, optimizes protein properties (ie, fitness) by a rigorous and resource-intensive process of screening or selecting among a vast …
Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for …
Spatial Message Passing Graph Neural Networks (MPGNNs) are widely used for learning on graph-structured data. However, key limitations of l-step MPGNNs are that their" receptive …
CD Tran, T Bach, TS Hy - arXiv preprint arXiv:2310.15543, 2023 - arxiv.org
Travelling Salesperson Problems (TSPs) and Vehicle Routing Problems (VRPs) have achieved reasonable improvement in accuracy and computation time with the adaptation of …