相关论文: Molecule Design by Latent Prompt Transformer

Task-conditional architecture offers advantage in parameter efficiency but falls short in performance compared to state-of-the-art multi-decoder methods. How to trade off performance and model parameters is an important and difficult…

Pre-trained vision-language models (VLMs) have shown remarkable generalization capabilities via prompting, which leverages VLMs as knowledge bases to extract information beneficial for downstream tasks. However, existing methods primarily…

n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…

Visual Prompt Tuning (VPT) techniques have gained prominence for their capacity to adapt pre-trained Vision Transformers (ViTs) to downstream visual tasks using specialized learnable tokens termed as prompts. Contemporary VPT methodologies,…

Generating sewing patterns in garment design is receiving increasing attention due to its CG-friendly and flexible-editing nature. Previous sewing pattern generation methods have been able to produce exquisite clothing, but struggle to…

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…

Large language models (LLMs), inspired by neuroscience, exhibit behaviors that often evoke a sense of personality and intelligence-yet the mechanisms behind these effects remain elusive. Here, we operationalize Conceptual Blending Theory…

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…

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool…

Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly.…

Large Language Models (LLMs) employ three popular training approaches: Masked Language Models (MLM), Causal Language Models (CLM), and Sequence-to-Sequence Models (seq2seq). However, each approach has its strengths and limitations, and…

Large language models (LLMs) are widely applied in various natural language processing tasks such as question answering and machine translation. However, due to the lack of labeled data and the difficulty of manual annotation for…

Prompts have been shown to be an effective method to adapt a frozen Pretrained Language Model (PLM) to perform well on downstream tasks. Prompts can be represented by a human-engineered word sequence or by a learned continuous embedding. In…

Recent advances in generative modeling, namely Diffusion models, have revolutionized generative modeling, enabling high-quality image generation tailored to user needs. This paper proposes a framework for the generative design of structural…

We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to…

In recent years, the growing interest in Large Language Models (LLMs) has significantly advanced prompt engineering, transitioning from manual design to model-based optimization. Prompts for LLMs generally comprise two components: the…

Large language models (LLMs) can be used as accessible and intelligent chatbots by constructing natural language queries and directly inputting the prompt into the large language model. However, different prompt' constructions often lead to…

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.…

Recent advances have shown that optimizing prompts for Large Language Models (LLMs) can significantly improve task performance, yet many optimization techniques rely on heuristics or manual exploration. We present LatentPrompt, a…