相关论文: MARA: Continuous SE(3)-Equivariant Attention for M…

The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level…

Attention mechanisms, which enable a neural network to accurately focus on all the relevant elements of the input, have become an essential component to improve the performance of deep neural networks. There are mainly two attention…

Recently, attentional arbitrary style transfer methods have been proposed to achieve fine-grained results, which manipulates the point-wise similarity between content and style features for stylization. However, the attention mechanism…

Multi-Agent Reinforcement Learning (MARL) has emerged as a powerfulparadigm for cooperative decision-making in connected autonomous vehicles(CAVs); however, existing approaches often fail to guarantee stability, optimality,and…

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…

Micro-expression recognition (MER) has achieved impressive accuracy in controlled laboratory settings. However, its real-world applicability faces a significant generalization cliff, severely hindering practical deployment due to poor…

Multi-agent reinforcement learning (MARL), despite its popularity and empirical success, suffers from the curse of dimensionality. This paper builds the mathematical framework to approximate cooperative MARL by a mean-field control (MFC)…

MANAR (Memory-augmented Attention with Navigational Abstract Conceptual Representation), contextualization layer generalizes standard multi-head attention (MHA) by instantiating the principles of Global Workspace Theory (GWT). While MHA…

Domain adaptation remains a challenge when there is significant manifold discrepancy between source and target domains. Although recent methods leverage manifold-aware adversarial perturbations to perform data augmentation, they often…

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…

Continual learning methods usually preserve old behavior by regularizing parameters, matching old outputs, or replaying previous examples. These strategies can reduce forgetting, but they do not directly specify how the latent…

The Streaming Engine (SE) is a Coarse-Grained Reconfigurable Array which provides programming flexibility and high-performance with energy efficiency. An application program to be executed on the SE is represented as a combination of…

Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of…

We introduce a machine-learning framework termed coarse-grained all-atom force field (CGAA-FF), which incorporates coarse-grained message passing within an all-atom force field using equivariant nature of graph models. The CGAA-FF model…

The Transformer architecture has become the foundation of modern deep learning, yet its core self-attention mechanism suffers from quadratic computational complexity and lacks grounding in biological neural computation. We propose Selective…

Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent…

The human brain uses selective attention to filter perceptual input so that only the components that are useful for behaviour are processed using its limited computational resources. We focus on one particular form of visual attention known…

Multi-scale deformable attention (MSDeformAttn) has emerged as a key mechanism in various vision tasks, demonstrating explicit superiority attributed to multi-scale grid-sampling. However, this newly introduced operator incurs irregular…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…