相关论文: Contextual Molecule Representation Learning from C…

Referring Expression Comprehension (REC) is a foundational cross-modal task that evaluates the interplay of language understanding, image comprehension, and language-to-image grounding. It serves as an essential testing ground for…

In this paper, we propose a novel self-supervised representation learning by taking advantage of a neighborhood-relational encoding (NRE) among the training data. Conventional unsupervised learning methods only focused on training deep…

As an important and challenging problem in vision-language tasks, referring expression comprehension (REC) generally requires a large amount of multi-grained information of visual and linguistic modalities to realize accurate reasoning. In…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such…

Self-supervised learning has become an increasingly important paradigm in the domain of machine intelligence. Furthermore, evidence for self-supervised adaptation, such as contrastive formulations, has emerged in recent computational…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

Self-supervised learning for computer vision has achieved tremendous progress and improved many downstream vision tasks such as image classification, semantic segmentation, and object detection. Among these, generative self-supervised…

Referring Expression Comprehension (REC) is a vision-language task that localizes a specific image region based on a textual description. Existing REC benchmarks primarily evaluate perceptual capabilities and lack interpretable scoring…

Activity cliffs, which refer to pairs of molecules that are structurally similar but show significant differences in their potency, can lead to model representation collapse and make the model challenging to distinguish them. Our research…

Conventional representation learning methods learn a universal representation that primarily captures dominant semantics, which may not always align with customized downstream tasks. For instance, in animal habitat analysis, researchers…

For unsupervised pretraining, mask-reconstruction pretraining (MRP) approaches, e.g. MAE and data2vec, randomly mask input patches and then reconstruct the pixels or semantic features of these masked patches via an auto-encoder. Then for a…

How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporate chemical domain knowledge, specifically related to…

Deep reinforcement learning (RL), where the agent learns from mistakes, has been successfully applied to a variety of tasks. With the aim of learning collision-free policies for unmanned vehicles, deep RL has been used for training with…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

We present Seg-R1, a preliminary exploration of using reinforcement learning (RL) to enhance the pixel-level understanding and reasoning capabilities of large multimodal models (LMMs). Starting with foreground segmentation tasks,…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Recent advances in self-supervised deep learning have improved our ability to quantify cellular morphological changes in high-throughput microscopy screens, a process known as morphological profiling. However, most current methods only…

Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs)…

This paper presents a novel training method, Conditional Masked Language Modeling (CMLM), to effectively learn sentence representations on large scale unlabeled corpora. CMLM integrates sentence representation learning into MLM training by…