Geometric Enhanced Pretraining for Interatomic Potentials Introduction Molecular dynamics (MD) simulations play an important role in fields such as physics, chemistry, biology, and materials science, providing insights into atomic-level processes. The accuracy and efficiency of MD simulations depend on the choice of interatomic potential functions ...

Major Breakthrough in Neuroscience Research: Deep Learning Technique Achieves Decoding of Natural Speech from Brain Signals A cross-disciplinary research team at New York University recently achieved a major breakthrough in the fields of neuroscience and artificial intelligence. They developed a novel deep learning-based framework that can directly...

From early drug discovery researchers face a daunting challenge – to find drug-like candidate molecules among approximately 10^60 possible molecular structures. One successful solution is to start from smaller “fragment” molecules, a strategy known as fragment-based drug design (FBDD). In the FBDD process, the first step is to computationally scree...

This is a paper about MassFormer, a graph transformer model for small molecule mass spectrometry prediction. This research addresses the problem of molecular identification in mass spectrometry data and proposes a novel deep learning approach to predict mass spectra of small molecules. Background: Mass spectrometry (MS) is an analytical technique w...

Currently, there are significant challenges in studying the statistical and geometrical properties of particles carried by the fluid in turbulence. Despite outstanding efforts in theory, numerical simulations, and experiments over the past 30 years, there is still a lack of models that can realistically reproduce the statistical and topological fea...

This research proposes an online learning method for efficiently constructing surrogate models that can accurately emulate complex systems. The method consists of three key components: Sampling strategy for generating new training and testing data; Learning strategy for generating candidate surrogate models based on the training data; Validation me...

Current Situation Nowadays, large language models (LLMs) have demonstrated expert-level performance in multiple fields, which has sparked great interest in understanding their internal reasoning processes. Comprehending how LLMs generate these remarkable results is crucial for the future development of artificial intelligence agents and ensuring th...

Introduction: Currently, pre-trained language models (PLMs) are widely applied in the field of natural language processing, but they have the problem of inheriting and amplifying social biases present in the training corpora. Social biases may lead to unpredictable risks in real-world applications of PLMs, such as automatic job screening systems te...

A Unified Momentum-based Paradigm for Decentralized SGD for Non-Convex Models and Heterogeneous Data Research Background In recent years, with the rise of the Internet of Things and edge computing, distributed machine learning has developed rapidly, especially the decentralized training paradigm. However, in practical scenarios, non-convex objectiv...

Introduction The lack of commonsense knowledge in artificial intelligence systems has long been one of the main bottlenecks hindering the development of this field. Although great strides have been made in recent years through neural language models and commonsense knowledge graphs, the key component of human intelligence, “conceptualization,” has ...