相关论文: Molecule Design by Latent Prompt Transformer

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

We introduce a novel latent vector space model that jointly learns the latent representations of words, e-commerce products and a mapping between the two without the need for explicit annotations. The power of the model lies in its ability…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest…

Text-conditioned molecular generation aims to translate natural-language descriptions into chemical structures, enabling scientists to specify functional groups, scaffolds, and physicochemical constraints without handcrafted rules.…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset,…

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this…

A latent-variable model is introduced for text matching, inferring sentence representations by jointly optimizing generative and discriminative objectives. To alleviate typical optimization challenges in latent-variable models for text, we…

The primary objective of simultaneous machine translation (SiMT) is to minimize latency while preserving the quality of the final translation. Drawing inspiration from CPU branch prediction techniques, we propose incorporating branch…

Prompting has become a practical method for utilizing pre-trained language models (LMs). This approach offers several advantages. It allows an LM to adapt to new tasks with minimal training and parameter updates, thus achieving efficiency…

With the attention mechanism, transformers achieve significant empirical successes. Despite the intuitive understanding that transformers perform relational inference over long sequences to produce desirable representations, we lack a…

A core problem in machine learning is to learn expressive latent variables for model prediction on complex data that involves multiple sub-components in a flexible and interpretable fashion. Here, we develop an approach that improves…

Pre-trained vision-language models are able to interpret visual concepts and language semantics. Prompt learning, a method of constructing prompts for text encoders or image encoders, elicits the potentials of pre-trained models and readily…

Vision transformer networks have shown superiority in many computer vision tasks. In this paper, we take a step further by proposing a novel generative vision transformer with latent variables following an informative energy-based prior for…

Decision Transformer (DT) has emerged as a promising class of algorithms in offline reinforcement learning (RL) tasks, leveraging pre-collected datasets and Transformer's capability to model long sequences. Recent works have demonstrated…

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

We propose a new method for solving imaging inverse problems using text-to-image latent diffusion models as general priors. Existing methods using latent diffusion models for inverse problems typically rely on simple null text prompts,…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

Large pre-trained vision-language (VL) models have shown significant promise in adapting to various downstream tasks. However, fine-tuning the entire network is challenging due to the massive number of model parameters. To address this…