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Silicon carbide (SiC) divacancies are attractive candidates for spin defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for…

In many cases, the predictions of machine learning interatomic potentials (MLIPs) can be interpreted as a sum of body-ordered contributions, which is explicit when the model is directly built on neighbor density correlation descriptors, and…

CLIP has achieved impressive zero-shot performance after pre-training on a large-scale dataset consisting of paired image-text data. Previous works have utilized CLIP by incorporating manually designed visual prompts like colored circles…

Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency. While leading MLIPs rely on representing atomic…

Active learning for machine-learning interatomic potentials (MLIPs) must address several challenges to be practical: scaling to large candidate pools, leveraging energy-force supervision, and maintaining robustness when candidate pools are…

Achieving higher operational voltages, faster charging, and broader temperature ranges for Li-ion batteries necessitates advancements in electrolyte engineering. However, the complexity of optimizing combinations of solvents, salts, and…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

Contrastive Language-Image Pretraining (CLIP) has achieved remarkable success, leading to rapid advancements in multimodal studies. However, CLIP faces a notable challenge in terms of inefficient data utilization. It relies on a single…

Multi-Task Learning (MTL) is designed to train multiple correlated tasks simultaneously, thereby enhancing the performance of individual tasks. Typically, a multi-task network structure consists of a shared backbone and task-specific…

Large-scale datasets have been pivotal to the advancements of deep learning models in recent years, but training on such large datasets invariably incurs substantial storage and computational overhead. Meanwhile, real-world datasets often…

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

Traditional supervised learning tasks require a label for every instance in the training set, but in many real-world applications, labels are only available for collections (bags) of instances. This problem setting, known as multiple…

Vision-language models (VLMs) have exhibited remarkable generalization capabilities, and prompt learning for VLMs has attracted great attention for the ability to adapt pre-trained VLMs to specific downstream tasks. However, existing…

We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…

Accurate modeling of long-range forces is critical in atomistic simulations, as they play a central role in determining the properties of materials and chemical systems. However, standard machine learning interatomic potentials (MLIPs)…

Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…

Atomistic simulation methods have evolved through successive computational levels, each building upon more fundamental approaches: from quantum mechanics to density functional theory (DFT), and subsequently, to machine learning interatomic…

Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of novel capabilities at scale remains unexplored. We have…

In the application of Multiple Instance Learning (MIL) methods for Whole Slide Image (WSI) classification, attention mechanisms often focus on a subset of discriminative instances, which are closely linked to overfitting. To mitigate…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…