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

Leveraging the symmetries inherent to specific data domains for the construction of equivariant neural networks has lead to remarkable improvements in terms of data efficiency and generalization. However, most existing research focuses on…

Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows…

The tradeoff between precision and performance in molecular simulations can nowadays be addressed by machine-learned force fields (MLFF), which combine \textit{ab initio} accuracy with force field numerical efficiency. Different from…

Geometric deep learning refers to the scenario in which the symmetries of a dataset are used to constrain the parameter space of a neural network and thus, improve their trainability and generalization. Recently this idea has been…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

Hybrid models that combine convolutional and transformer blocks offer strong performance in computer vision (CV) tasks but are resource-intensive for edge deployment. Although post-training quantization (PTQ) can help reduce resource…

One of the main challenges in drug discovery is to find molecules that bind specifically and strongly to their target protein while having minimal binding to other proteins. By predicting binding affinity, it is possible to identify the…

Time series prediction is a prevalent issue across various disciplines, such as meteorology, traffic surveillance, investment, and energy production and consumption. Many statistical and machine-learning strategies have been developed to…

Weather forecasting plays a crucial role in supporting strategic decisions across various sectors, including agriculture, renewable energy production, and disaster management. However, the inherently dynamic and chaotic behavior of the…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic structure calculations like density functional theory.…

This paper analyzes the design and competitiveness of four neural network (NN) architectures recently proposed as decoders for forward error correction (FEC) codes. We first consider the so-called single-label neural network (SLNN) and the…

When oncologists estimate cancer patient survival, they rely on multimodal data. Even though some multimodal deep learning methods have been proposed in the literature, the majority rely on having two or more independent networks that share…

Machine-learning architectures, such as Convolutional Neural Networks (CNNs) are vulnerable to adversarial attacks: inputs crafted carefully to force the system output to a wrong label. Since machine-learning is being deployed in…

Accurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Traditional quantum chemistry methods based on the harmonic approximation neglect anharmonicity and…

The power of quantum computers is still somewhat speculative. While they are certainly faster than classical ones at some tasks, the class of problems they can efficiently solve has not been mapped definitively onto known classical…

Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible, advanced deep networks are still challenging to build and…

Classical artificial neural networks have witnessed widespread successes in machine-learning applications. Here, we propose fermion neural networks (FNNs) whose physical properties, such as local density of states or conditional…

Thanks to their improved data efficiency, equivariant neural networks have gained increased interest in the deep learning community. They have been successfully applied in the medical domain where symmetries in the data can be effectively…

Characterization of quantum objects, being them states, processes, or measurements, complemented by previous knowledge about them is a valuable approach, especially as it leads to routine procedures for real-life components. To this end,…