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

We explore a framework for protein sequence representation learning that decomposes the task between manifold learning and distributional modelling. Specifically we present a Latent Space Diffusion architecture which combines a protein…

Nuclear magnetic resonance (NMR) spectroscopy provides an experimental readout of local chemical environments, but its use in molecular representation learning has been constrained by heterogeneous data and incomplete atom-level…

Current point cloud processing algorithms do not have the capability to automatically extract semantic information from the observed scenes, except in very specialized cases. Furthermore, existing mesh analysis paradigms cannot be directly…

Recent progress in Large Language Models (LLMs) has opened new avenues for solving complex optimization problems, including Neural Architecture Search (NAS). However, existing LLM-driven NAS approaches rely heavily on prompt engineering and…

Deep learning models have become fundamental tools in drug design. In particular, large language models trained on biochemical sequences learn feature vectors that guide drug discovery through virtual screening. However, such models do not…

Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predicting large-molecule structures still requires substantial…

Diffusion models that are based on iterative denoising have been recently proposed and leveraged in various generation tasks like image generation. Whereas, as a way inherently built for continuous data, existing diffusion models still have…

In this paper, we propose a deep hierarchical attention context model for lossless attribute compression of point clouds, leveraging a multi-resolution spatial structure and residual learning. A simple and effective Level of Detail (LoD)…

Masked diffusion models (MDM) exhibit superior generalization when learned using a Partial masking scheme (Prime). This approach converts tokens into sub-tokens and models the diffusion process at the sub-token level. We identify two…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

The manual annotation for large-scale point clouds costs a lot of time and is usually unavailable in harsh real-world scenarios. Inspired by the great success of the pre-training and fine-tuning paradigm in both vision and language tasks,…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

The mixing of two or more languages is called Code-Mixing (CM). CM is a social norm in multilingual societies. Neural Language Models (NLMs) like transformers have been effective on many NLP tasks. However, NLM for CM is an under-explored…

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes.…

While massively scaling both data and models have become central in NLP and 2D vision, their benefits for 3D point cloud understanding remain limited. We study the initial step of scaling 3D point cloud understanding under a realistic…

Unsupervised text encoding models have recently fueled substantial progress in NLP. The key idea is to use neural networks to convert words in texts to vector space representations based on word positions in a sentence and their contexts,…

The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations…

3D dense captioning, as an emerging vision-language task, aims to identify and locate each object from a set of point clouds and generate a distinctive natural language sentence for describing each located object. However, the existing…

3D point cloud semantic segmentation is one of the fundamental tasks for 3D scene understanding and has been widely used in the metaverse applications. Many recent 3D semantic segmentation methods learn a single prototype (classifier…

We present multiresolution tree-structured networks to process point clouds for 3D shape understanding and generation tasks. Our network represents a 3D shape as a set of locality-preserving 1D ordered list of points at multiple…