相关论文: Molecule Design by Latent Prompt Transformer

LLM post-training typically propagates task gradients through the full depth of the model. Although this end-to-end structure is simple and general, it couples task adaptation to full-depth activation storage, long-range backward…

We explore the performance of latent variable models for conditional text generation in the context of neural machine translation (NMT). Similar to Zhang et al., we augment the encoder-decoder NMT paradigm by introducing a continuous latent…

LLMs have demonstrated commendable performance across diverse domains. Nevertheless, formulating high-quality prompts to assist them in their work poses a challenge for non-AI experts. Existing research in prompt engineering suggests…

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

This study introduces GPTA, a Large Language Model assistance training framework, that enhances the training of downstream task models via prefix prompt. By minimizing data exposure to LLM, the framework addresses the security and legal…

As powerful pre-trained vision-language models (VLMs) like CLIP gain prominence, numerous studies have attempted to combine VLMs for downstream tasks. Among these, prompt learning has been validated as an effective method for adapting to…

Antibody therapeutics are among the most successful modern medicines, yet computationally designing antibodies with desirable binding and developability properties remains challenging. While protein language models (pLMs) have emerged as…

While the numerous parameters in Large Language Models (LLMs) contribute to their superior performance, this massive scale makes them inefficient and memory-hungry. Thus, they are hard to deploy on commodity hardware, such as one single…

The imperfect modeling of ternary complexes has limited the application of computer-aided drug discovery tools in PROTAC research and development. In this study, an AI-assisted approach for PROTAC molecule design pipeline named LM-PROTAC…

Large language models (LLMs) effectively generate fluent text when the target output follows natural language patterns. However, structured prediction tasks confine the output format to a limited ontology, causing even very large models to…

Latent tree learning(LTL) methods learn to parse sentences using only indirect supervision from a downstream task. Recent advances in latent tree learning have made it possible to recover moderately high quality tree structures by training…

De novo molecule design has become a highly active research area, advanced significantly through the use of state-of-the-art generative models. Despite these advances, several fundamental questions remain unanswered as the field…

RNN-like language models are getting renewed attention from NLP researchers in recent years and several models have made significant progress, which demonstrates performance comparable to traditional transformers. However, due to the…

Machine learning algorithms for generating molecular structures offer a promising new approach to drug discovery. We cast molecular optimization as a translation problem, where the goal is to map an input compound to a target compound with…

Large language models (LLMs) can be seen as atomic units of computation mapping sequences to a distribution over sequences. Thus, they can be seen as stochastic language layers in a language network, where the learnable parameters are the…

In this paper, we take the advantage of previous pre-trained models (PTMs) and propose a novel Chinese Pre-trained Unbalanced Transformer (CPT). Different from previous Chinese PTMs, CPT is designed to utilize the shared knowledge between…

Prompt-guided generative AI models have rapidly expanded across vision and language domains, producing realistic and diverse outputs from textual inputs. The growing variety of such models, trained with different data and architectures,…

Expressive robotic behavior is essential for the widespread acceptance of robots in social environments. Recent advancements in learned legged locomotion controllers have enabled more dynamic and versatile robot behaviors. However,…

Molecular property optimization is central to drug discovery, yet many deep learning methods rely on black-box scoring and offer limited control over scaffold preservation, often producing unstable or biologically implausible edits. While…

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and…