相关论文: Deep Learning Foundation Models from Classical Mol…

Deep learning, a branch of artificial intelligence, is a data-driven method that uses multiple layers of interconnected units or neurons to learn intricate patterns and representations directly from raw input data. Empowered by this…

When fine-tuning Deep Neural Networks (DNNs) to new data, DNNs are prone to overwriting network parameters required for task-specific functionality on previously learned tasks, resulting in a loss of performance on those tasks. We propose…

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Residual networks, as discrete approximations of Ordinary Differential Equations (ODEs), have inspired significant advancements in neural network design, including multistep methods, high-order methods, and multi-particle dynamical systems.…

Comprehensive and unambiguous identification of small molecules in complex samples will revolutionize our understanding of the role of metabolites in biological systems. Existing and emerging technologies have enabled measurement of…

Deep neural networks have achieved impressive performance in many areas. Designing a fast and provable method for training neural networks is a fundamental question in machine learning. The classical training method requires paying…

By redefining the conventional notions of layers, we present an alternative view on finitely wide, fully trainable deep neural networks as stacked linear models in feature spaces, leading to a kernel machine interpretation. Based on this…

Deep neural networks are widely used prediction algorithms whose performance often improves as the number of weights increases, leading to over-parametrization. We consider a two-layered neural network whose first layer is frozen while the…

In the realm of computational science and engineering, constructing models that reflect real-world phenomena requires solving partial differential equations (PDEs) with different conditions. Recent advancements in neural operators, such as…

We study the effectiveness of neural sequence models for premise selection in automated theorem proving, one of the main bottlenecks in the formalization of mathematics. We propose a two stage approach for this task that yields good results…

Currently, deep learning methods with stacking small size convolutional filters are widely used for automatic modulation classification (AMC). In this report, we find some experienced improvements by using large kernel size for…

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum.…

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large…

Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…

We survey applications of pretrained foundation models in robotics. Traditional deep learning models in robotics are trained on small datasets tailored for specific tasks, which limits their adaptability across diverse applications. In…

This paper explores a deep learning based robot intelligent model that renders robots learn and reason for complex tasks. First, by constructing a network of environmental factor matrix to stimulate the learning process of the robot…

Recent years have witnessed the outstanding success of deep learning in various fields such as vision and natural language processing. This success is largely indebted to the massive size of deep learning models that is expected to increase…

Finite Element Analysis (FEA) is a powerful but computationally intensive method for simulating physical phenomena. Recent advancements in machine learning have led to surrogate models capable of accelerating FEA. Yet there are still…

Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…