相关论文: Beyond Atomic Geometry Representations in Material…

Understanding charts requires models to jointly reason over geometric visual patterns, structured numerical data, and natural language -- a capability where current vision-language models (VLMs) remain limited. We introduce ChartNet, a…

The application of generalist multimodal models (GMMs) to specialized scientific domains remains limited due to the scarcity of comprehensive domain-specific datasets that integrate multiple data modalities beyond text and images. In…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations.…

Due to rapid advancements in technology, datasets are available from various domains. In order to carry out more relevant and appropriate analysis, it is often necessary to project the dataset into a higher or lower dimensional space based…

Incorporation of physical principles in a network-based machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for materials science and condensed matter physics. In this work,…

MatSSL is a streamlined self-supervised learning (SSL) architecture that employs Gated Feature Fusion at each stage of the backbone to integrate multi-level representations effectively. Current micrograph analysis of metallic materials…

The exponential growth of astronomical datasets provides an unprecedented opportunity for humans to gain insight into the Universe. However, effectively analyzing this vast amount of data poses a significant challenge. Astronomers are…

Uncertainty in machine learning models is a timely and vast field of research. In supervised learning, uncertainty can already occur in the first stage of the training process, the annotation phase. This scenario is particularly evident…

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution,…

Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…

Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…

Real-world video creation often involves a complex reasoning workflow of selecting relevant shots from noisy materials, planning missing shots for narrative completeness, and organizing them into coherent storylines. However, existing…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Large language models have demonstrated remarkable reasoning capabilities across diverse natural language tasks. However, comparable breakthroughs in scientific discovery are more limited, because understanding complex physical phenomena…

Many vision-related tasks benefit from reasoning over multiple modalities to leverage complementary views of data in an attempt to learn robust embedding spaces. Most deep learning-based methods rely on a late fusion technique whereby…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Self-supervised representation learning of Multivariate Time Series (MTS) is a challenging task and attracts increasing research interests in recent years. Many previous works focus on the pretext task of self-supervised learning and…

Pre-trained on extensive text and image corpora, current Multi-Modal Large Language Models (MLLM) have shown strong capabilities in general visual reasoning tasks. However, their performance is still lacking in physical domains that require…

Recent advances in multimodal learning have achieved remarkable success across diverse vision-language tasks. However, such progress heavily relies on large-scale image-text datasets, making training costly and inefficient. Prior efforts in…