相关论文: SynCoTrain: A Dual Classifier PU-learning Framewor…

Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…

Data driven generative machine learning models have recently emerged as one of the most promising approaches for new materials discovery. While the generator models can generate millions of candidates, it is critical to train fast and…

Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from…

Reliable traversability estimation is crucial for autonomous robots to navigate complex outdoor environments safely. Existing self-supervised learning frameworks primarily rely on positive and unlabeled data; however, the lack of explicit…

Positive-Unlabeled (PU) learning aims to learn a model with rare positive samples and abundant unlabeled samples. Compared with classical binary classification, the task of PU learning is much more challenging due to the existence of many…

The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…

Positive and Unlabeled (PU) learning, a binary classification model trained with only positive and unlabeled data, generally suffers from overfitted risk estimation due to inconsistent data distributions. To address this, we introduce a…

Understanding and predicting microstructure evolution is fundamental to materials science, as it governs the resulting properties and performance of materials. Traditional simulation methods, such as phase-field models, offer high-fidelity…

Positive-unlabeled (PU) learning addresses binary classification when only a set of labeled positives is available alongside a pool of unlabeled samples drawn from a mixture of positives and negatives. Existing PU methods typically require…

Positive-unlabeled (PU) learning is a weakly supervised binary classification problem, in which the goal is to learn a binary classifier from only positive and unlabeled data, without access to negative data. In recent years, many PU…

As a machine-learned potential, the neuroevolution potential (NEP) method features exceptional computational efficiency and has been successfully applied in materials science. Constructing high-quality training datasets is crucial for…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

We propose a meta-learning method for positive and unlabeled (PU) classification, which improves the performance of binary classifiers obtained from only PU data in unseen target tasks. PU learning is an important problem since PU data…

We introduce MixTraining, a new training paradigm for object detection that can improve the performance of existing detectors for free. MixTraining enhances data augmentation by utilizing augmentations of different strengths while excluding…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…

Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonstrate the impact of data bias on the performance of a machine…

Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…

In cross-domain retrieval, a model is required to identify images from the same semantic category across two visual domains. For instance, given a sketch of an object, a model needs to retrieve a real image of it from an online store's…

Positive-Unlabeled (PU) Learning is a challenge presented by binary classification problems where there is an abundance of unlabeled data along with a small number of positive data instances, which can be used to address chronic disease…

We propose a semi-supervised text classifier based on self-training using one positive and one negative property of neural networks. One of the weaknesses of self-training is the semantic drift problem, where noisy pseudo-labels accumulate…