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This paper is devoted to the features of the practical application of the Elastic Weight Consolidation (EWC) method for continual learning of neural networks on several training sets. We will more rigorously compare the well-known…

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…

Large Language Models (LLMs) exhibit strong general language capabilities. However, fine-tuning these models on domain-specific tasks often leads to catastrophic forgetting, where the model overwrites or loses essential knowledge acquired…

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through…

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…

Continual learning (CL) enables deep networks to acquire new knowledge while avoiding catastrophic forgetting. The powerful generalization ability of pre-trained models (PTMs), such as the Contrastive Language-Image Pre-training (CLIP)…

Machine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based models, offer a promising route to achieving near-density functional theory (DFT) accuracy at significantly reduced computational cost. However,…

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…

Machine Unlearning has emerged as a significant area of research, focusing on `removing' specific subsets of data from a trained model. Fine-tuning (FT) methods have become one of the fundamental approaches for approximating unlearning, as…

Iterative learning control (ILC) improves the performance of a repetitive system by learning from previous trials. ILC can be combined with Model Predictive Control (MPC) to mitigate non-repetitive disturbances, thus improving overall…

In real-world industrial settings, large language models (LLMs) must learn continually to keep pace with diverse and evolving tasks, requiring self-evolution to refine knowledge under dynamic data distributions. However, existing continual…

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…

Interatomic potentials (IPs) with wide elemental coverage and high accuracy are powerful tools for high-throughput materials discovery. While the past few years witnessed the development of multiple new universal IPs that cover wide ranges…

Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…

Catastrophic forgetting is the primary challenge that hinders continual learning, which refers to a neural network ability to sequentially learn multiple tasks while retaining previously acquired knowledge. Elastic Weight Consolidation, a…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…

The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is…

Large language models (LLMs) excel in various tasks but are primarily trained on text data, limiting their application scope. Expanding LLM capabilities to include vision-language understanding is vital, yet training them on multimodal data…

Prompt tuning, which involves training a small set of parameters, effectively enhances the pre-trained Vision-Language Models (VLMs) to downstream tasks. However, they often come at the cost of flexibility and adaptability when the tuned…