相关论文: nach0-pc: Multi-task Language Model with Molecular…

The development of effective machine learning methodologies for enhancing the efficiency and accuracy of clinical systems is crucial. Despite significant research efforts, managing a plethora of diversified clinical tasks and adapting to…

Point cloud understanding aims to acquire robust and general feature representations from unlabeled data. Masked point modeling-based methods have recently shown significant performance across various downstream tasks. These pre-training…

With the emergence of diffusion models as a frontline generative model, many researchers have proposed molecule generation techniques with conditional diffusion models. However, the unavoidable discreteness of a molecule makes it difficult…

The scale and quality of point cloud datasets constrain the advancement of point cloud learning. Recently, with the development of multi-modal learning, the incorporation of domain-agnostic prior knowledge from other modalities, such as…

Optimizing black-box functions is a fundamental problem in science and engineering. To solve this problem, many approaches learn a surrogate function that estimates the underlying objective from limited historical evaluations. Large…

Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…

Multi-task networks can potentially improve performance and computational efficiency compared to single-task networks, facilitating online deployment. However, current multi-task architectures in point cloud perception combine multiple…

Chain-of-thought (CoT) reasoning has exhibited impressive performance in language models for solving complex tasks and answering questions. However, many real-world questions require multi-modal information, such as text and images.…

The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive…

Natural language is expected to be a key medium for various human-machine interactions in the era of large language models. When it comes to the biochemistry field, a series of tasks around molecules (e.g., property prediction, molecule…

Representations are a foundational component of any modelling protocol, including on molecules and molecular solids. For tasks that depend on knowledge of both molecular conformation and 3D orientation, such as the modelling of molecular…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Text-to-point-cloud cross-modal localization is an emerging vision-language task critical for future robot-human collaboration. It seeks to localize a position from a city-scale point cloud scene based on a few natural language…

Molecular representation learning plays an essential role in cheminformatics. Recently, language model-based approaches have gained popularity as an alternative to traditional expert-designed features to encode molecules. However, these…

Some self-supervised cross-modal learning approaches have recently demonstrated the potential of image signals for enhancing point cloud representation. However, it remains a question on how to directly model cross-modal local and global…

As a promising scheme of self-supervised learning, masked autoencoding has significantly advanced natural language processing and computer vision. Inspired by this, we propose a neat scheme of masked autoencoders for point cloud…

We present a comprehensive approach to the modeling, performance analysis, and design of clustered molecular nanonetworks in which nano-machines of different clusters release an appropriate number of molecules to transmit their sensed…

Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery. However, molecule optimization, a critical task in the drug…

3D object segmentation with Large Language Models (LLMs) has become a prevailing paradigm due to its broad semantics, task flexibility, and strong generalization. However, this paradigm is hindered by representation misalignment: LLMs…

Point-based representations have consistently played a vital role in geometric data structures. Most point cloud learning and processing methods typically leverage the unordered and unconstrained nature to represent the underlying geometry…