相关论文: MoMa: A Modular Deep Learning Framework for Materi…

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, among which multi-modal molecular…

Conventional wisdom of materials modelling stipulates that both chemical composition and crystal structure are integral in the prediction of physical properties. However, recent developments challenge this by reporting accurate…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Recent advances in machine learning (ML) methods have led to substantial improvement in materials property prediction against community benchmarks, but an excellent benchmark score may not imply good generalization of performance. Here we…

Many important problems in the real world don't have unique solutions. It is thus important for machine learning models to be capable of proposing different plausible solutions with meaningful probability measures. In this work we introduce…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

Recent advancements in machine learning have showcased its potential to significantly accelerate the discovery of new materials. Central to this progress is the development of rapidly computable property predictors, enabling the…

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material…

Realizing large materials models has emerged as a critical endeavor for materials research in the new era of artificial intelligence, but how to achieve this fantastic and challenging objective remains elusive. Here, we propose a feasible…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present…

Advancements in machine learning for molecular property prediction have improved accuracy but at the expense of higher computational cost and longer training times. Recently, the Joint Multi-domain Pre-training (JMP) foundation model has…

This paper investigates how to better leverage large-scale pre-trained uni-modal models to further enhance discriminative multi-modal learning. Even when fine-tuned with only uni-modal data, these models can outperform previous multi-modal…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

Adaptive learning aims to stimulate and meet the needs of individual learners, which requires sophisticated system-level coordination of diverse tasks, including modeling learning resources, estimating student states, and making…

Deep learning models are widely used across computer vision and other domains. When working on the model induction, selecting the right architecture for a given dataset often relies on repetitive trial-and-error procedures. This procedure…

A key task in the emerging field of materials informatics is to use machine learning to predict a material's properties and functions. A fast and accurate predictive model allows researchers to more efficiently identify or construct a…

Classical physical modelling with associated numerical simulation (model-based), and prognostic methods based on the analysis of large amounts of data (data-driven) are the two most common methods used for the mapping of complex physical…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective…