相关论文: Towards Foundational Models for Molecular Learning…

Developing robust and versatile deep-learning models is essential for enhancing diagnostic accuracy and guiding clinical interventions in medical imaging, but it requires a large amount of annotated data. The advancement of deep learning…

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…

Clinical deployment of automated brain MRI analysis faces a fundamental challenge: clinical data is heterogeneous and noisy, and high-quality labels are prohibitively costly to obtain. Self-supervised learning (SSL) can address this by…

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We…

Data scaling has revolutionized research fields like natural language processing, computer vision, and robotics control, providing foundation models with remarkable multi-task and generalization capabilities. In this paper, we investigate…

Recent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computational efficiency of mechanistic potentials. However, the…

Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying…

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

The size, diversity, and quality of pretraining datasets critically determine the generalization ability of foundation models. Despite their growing importance in chemoinformatics, the effectiveness of molecular representation learning has…

The availability of large-scale datasets on which to train, benchmark and test algorithms has been central to the rapid development of machine learning as a discipline and its maturity as a research discipline. Despite considerable…

This paper investigates an under-explored but important problem: given a collection of pre-trained neural networks, predicting their performance on each multi-modal task without fine-tuning them, such as image recognition, referring,…

Advances in machine learning over the past decade have resulted in a proliferation of algorithmic applications for encoding, characterizing, and acting on complex data that may contain many high dimensional features. Recently, the emergence…

Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy…

RNA is a vital biomolecule with numerous roles and functions within cells, and interest in targeting it for therapeutic purposes has grown significantly in recent years. However, fully understanding and predicting RNA behavior, particularly…

Large datasets have become commonplace in NLP research. However, the increased emphasis on data quantity has made it challenging to assess the quality of data. We introduce Data Maps---a model-based tool to characterize and diagnose…

Pathology foundation models (PFMs) have rapidly advanced and are becoming a common backbone for downstream clinical tasks, offering strong transferability across tissues and institutions. However, for dense prediction (e.g., segmentation),…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

In a setting where segmentation models have to be built for multiple datasets, each with its own corresponding label set, a straightforward way is to learn one model for every dataset and its labels. Alternatively, multi-task architectures…

Quantum and quantum-inspired machine learning has emerged as a promising and challenging research field due to the increased popularity of quantum computing, especially with near-term devices. Theoretical contributions point toward…

Foundation models pretrained on large-scale pathology datasets have shown promising results across various diagnostic tasks. Here, we present a systematic evaluation of transfer learning strategies for brain tumor classification using these…