相关论文: TorchMD-NET: Equivariant Transformers for Neural N…

Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We present a novel neural network architecture, MDtrajNet, and a…

Recent advances in deep learning and Transformers have driven major breakthroughs in robotics by employing techniques such as imitation learning, reinforcement learning, and LLM-based multimodal perception and decision-making. However,…

Recent foundational models for tabular data, such as TabPFN, excel at adapting to new tasks via in-context learning, but remain constrained to a fixed, pre-defined number of target dimensions-often necessitating costly ensembling…

Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and…

Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years was driven by exploiting prior knowledge about physical…

Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…

Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…

Accurate uncertainty quantification is a critical challenge in machine learning. While neural networks are highly versatile and capable of learning complex patterns, they often lack interpretability due to their ``black box'' nature. On the…

The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…

In this paper, we address the challenge of multivariate time-series forecasting using quantum machine learning techniques. We introduce adaptation strategies that extend variational quantum circuit models, traditionally limited to…

This paper presents a comprehensive evaluation of the potential of Quantum Convolutional Neural Networks (QCNNs) in comparison to classical Convolutional Neural Networks (CNNs) and Artificial / Classical Neural Network (ANN) models. With…

The rising adoption of machine learning in high energy physics and lattice field theory necessitates the re-evaluation of common methods that are widely used in computer vision, which, when applied to problems in physics, can lead to…

The Matrix-Element Method (MEM) has long been a cornerstone of data analysis in high-energy physics. It leverages theoretical knowledge of parton-level processes and symmetries to evaluate the likelihood of observed events. In parallel, the…

Equivariant quantum neural networks (QNNs) are promising variational models that exploit symmetries to improve machine learning capabilities. Despite theoretical developments in equivariant QNNs, their implementation on near-term quantum…

This paper systematically explores neural functional networks (NFN) for transformer architectures. NFN are specialized neural networks that treat the weights, gradients, or sparsity patterns of a deep neural network (DNN) as input data and…

Despite the great promise of quantum machine learning models, there are several challenges one must overcome before unlocking their full potential. For instance, models based on quantum neural networks (QNNs) can suffer from excessive local…

In recent years, deep learning techniques have shown great success in various tasks related to inverse problems, where a target quantity of interest can only be observed through indirect measurements by a forward operator. Common approaches…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…