相关论文: Contextual Molecule Representation Learning from C…

Masked Image Modeling (MIM) achieves outstanding success in self-supervised representation learning. Unfortunately, MIM models typically have huge computational burden and slow learning process, which is an inevitable obstacle for their…

Masked image modelling (e.g., Masked AutoEncoder) and contrastive learning (e.g., Momentum Contrast) have shown impressive performance on unsupervised visual representation learning. This work presents Masked Contrastive Representation…

Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…

Recently, molecular relational learning, whose goal is to predict the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. In this work, we propose CMRL that is…

Self-supervised learning can be used for mitigating the greedy needs of Vision Transformer networks for very large fully-annotated datasets. Different classes of self-supervised learning offer representations with either good contextual…

Molecular representation learning (MRL) is a powerful tool for bridging the gap between machine learning and chemical sciences, as it converts molecules into numerical representations while preserving their chemical features. These encoded…

Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

Advanced self-supervised visual representation learning methods rely on the instance discrimination (ID) pretext task. We point out that the ID task has an implicit semantic consistency (SC) assumption, which may not hold in unconstrained…

Pre-trained Language Models (PLMs) have achieved great success on Machine Reading Comprehension (MRC) over the past few years. Although the general language representation learned from large-scale corpora does benefit MRC, the poor support…

The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked language modeling and next-token prediction. In molecular…

Reliable molecular property prediction is essential for various scientific endeavors and industrial applications, such as drug discovery. However, the data scarcity, combined with the highly non-linear causal relationships between…

Organic synthesis stands as a cornerstone of the chemical industry. The development of robust machine learning models to support tasks associated with organic reactions is of significant interest. However, current methods rely on…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

Referring Expression Comprehension (REC) is a popular multimodal task that aims to accurately detect target objects within a single image based on a given textual expression. However, due to the limitations of earlier models, traditional…

This work presents Robust Representation Learning via Adaptive Mask (RAM++), a two-stage framework for all-in-one image restoration. RAM++ integrates high-level semantic understanding with low-level texture generation to achieve…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…