相关论文: NepTrain and NepTrainKit: Automated Active Learnin…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approaches for generating potentials are promising; however neural…

Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this…

We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and…

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

Large-scale general domain pretraining followed by downstream-specific finetuning has become a predominant paradigm in machine learning. However, discrepancies between the pretraining and target domains can still lead to performance…

Model ensembles have long been a cornerstone for improving generalization and robustness in deep learning. However, their effectiveness often comes at the cost of substantial computational overhead. To address this issue, state-of-the-art…

Given that natural language serves as the primary conduit for expressing thoughts and emotions, text analysis has become a key technique in psychological research. It enables the extraction of valuable insights from natural language,…

Physics-informed neural networks (PINNs) are an increasingly powerful way to solve partial differential equations, generate digital twins, and create neural surrogates of physical models. In this manuscript we detail the inner workings of…

Vision foundation models achieve remarkable performance but are only available in a limited set of pre-determined sizes, forcing sub-optimal deployment choices under real-world constraints. We introduce SnapViT: Single-shot network…

Physics-informed neural networks (PINNs) provide a flexible and effective alternative for estimating seismic wavefield solutions due to their typical mesh-free and unsupervised features. However, their accuracy and training cost restrict…

Neurosymbolic (NeSy) AI studies the integration of neural networks (NNs) and symbolic reasoning based on logic. Usually, NeSy techniques focus on learning the neural, probabilistic and/or fuzzy parameters of NeSy models. Learning the…

Current interest in deep learning captures the attention of many programmers and researchers. Unfortunately, the lack of a unified schema for developing deep learning models results in methodological inconsistencies, unclear documentation,…

Aluminum oxide (alumina, Al$_2$O$_3$) exists in various structures and has broad industrial applications. While the crystal structure of $\alpha$-Al$_2$O$_3$ is well-established, those of transitional aluminas remain highly debated. In this…

Memory pressure has emerged as a dominant constraint in scaling the training of large language models (LLMs), particularly in resource-constrained environments. While modern frameworks incorporate various memory-saving techniques, they…

Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training data based on the potential of mean force by constraining CG…

Beta-turn prediction is useful in protein function studies and experimental design. Although recent approaches using machine-learning techniques such as SVM, neural networks, and K-NN have achieved good results for beta-turn pre-diction,…

Deep neural networks (DNNs) have shown their success as high-dimensional function approximators in many applications; however, training DNNs can be challenging in general. DNN training is commonly phrased as a stochastic optimization…

Recent advances in deep neuroevolution have demonstrated that evolutionary algorithms, such as evolution strategies (ES) and genetic algorithms (GA), can scale to train deep neural networks to solve difficult reinforcement learning (RL)…

We present a toolkit to facilitate the interpretation and understanding of neural network models. The toolkit provides several methods to identify salient neurons with respect to the model itself or an external task. A user can visualize…