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Fully autonomous science has long been a defining ambition for artificial intelligence in materials discovery, yet its realization requires more than automating isolated calculations. In computational catalysis, a system autonomously…

Dopants can tune the performance of MoS2 in various applications, but use of molecular dynamics simulations for doped MoS2 materials discovery is limited by the lack of multi-dopant interatomic potentials. Universal machine learning…

In (M Hodapp and A Shapeev 2020 Mach. Learn.: Sci. Technol. 1 045005), we have proposed an algorithm that fully automatically trains machine-learning interatomic potentials (MLIPs) during large-scale simulations, and successfully applied it…

We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific focus on materials science and the OpenCatalyst Dataset. Our…

Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…

Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…

Data heterogeneity presents significant challenges for federated learning (FL). Recently, dataset distillation techniques have been introduced, and performed at the client level, to attempt to mitigate some of these challenges. In this…

Large language models (LLMs) encode extensive world knowledge through pre-training on massive datasets, which can then be fine-tuned for the question-answering (QA) task. However, effective strategies for fine-tuning LLMs for the QA task…

Reliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) is a statistical framework that constructs prediction…

As AI evolves, collaboration among heterogeneous models helps overcome data scarcity by enabling knowledge transfer across institutions and devices. Traditional Federated Learning (FL) only supports homogeneous models, limiting…

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials…

Lithium-based disordered rocksalts (LDRs), which are an important class of cathodes for advanced Li-ion batteries, represent a complex chemical and configurational space for conventional density functional theory (DFT)-based high-throughput…

Multi-task learning (MTL) aims to enhance the performance and efficiency of machine learning models by simultaneously training them on multiple tasks. However, MTL research faces two challenges: 1) effectively modeling the relationships…

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…

With recent legislation on the right to be forgotten, machine unlearning has emerged as a crucial research area. It facilitates the removal of a user's data from federated trained machine learning models without the necessity for retraining…

The understanding of complex physical or biological systems nearly always requires a characterisation of the variability that underpins these processes. In addition, the data used to calibrate such models may also often exhibit considerable…

Recent advances in image-based saliency prediction are approaching gold standard performance levels on existing benchmarks. Despite this success, we show that predicting fixations across multiple saliency datasets remains challenging due to…

Continuous machine learning pipelines are common in industrial settings where models are periodically trained on data streams. Unfortunately, concept drifts may occur in data streams where the joint distribution of the data X and label y,…

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…

Federated Split Learning has been identified as an efficient approach to address the computational resource constraints of clients in classical federated learning, while guaranteeing data privacy for distributed model training across data…