相关论文: Can LLMs Generate Diverse Molecules? Towards Align…

Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific…

Multimodal recommender systems (MRS) integrate heterogeneous user and item data, such as text, images, and structured information, to enhance recommendation performance. The emergence of large language models (LLMs) introduces new…

The representation of feature space is a crucial environment where data points get vectorized and embedded for subsequent modeling. Thus the efficacy of machine learning (ML) algorithms is closely related to the quality of feature…

Equation discovery is aimed at directly extracting physical laws from data and has emerged as a pivotal research domain. Previous methods based on symbolic mathematics have achieved substantial advancements, but often require the design of…

Contemporary large-scale visual language models (VLMs) exhibit strong representation capacities, making them ubiquitous for enhancing image and text understanding tasks. They are often trained in a contrastive manner on a large and diverse…

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Large language models are revolutionizing several areas, including artificial creativity. However, the process of generation in machines profoundly diverges from that observed in humans. In particular, machine generation is characterized by…

We introduce G2T-LLM, a novel approach for molecule generation that uses graph-to-tree text encoding to transform graph-based molecular structures into a hierarchical text format optimized for large language models (LLMs). This encoding…

Large Language Models (LLMs) increasingly exhibit strong reasoning abilities, often attributed to their capacity to generate chain-of-thought-style intermediate reasoning. Recent work suggests that exposure to code can further enhance these…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Large Language Models (LLMs) have recently demonstrated remarkable capabilities in natural language processing tasks and beyond. This success of LLMs has led to a large influx of research contributions in this direction. These works…

Deep generative models of molecules have grown immensely in popularity, trained on relevant datasets, these models are used to search through chemical space. The downstream utility of generative models for the inverse design of novel…

This paper introduces diffusion protein language model (DPLM), a versatile protein language model that demonstrates strong generative and predictive capabilities for protein sequences. We first pre-train scalable DPLMs from…

Large language models (LLMs) are becoming useful in many domains due to their impressive abilities that arise from large training datasets and large model sizes. However, research on LLM-based approaches to document inconsistency detection…

Large language models (LLMs) have been touted to enable increased productivity in many areas of today's work life. Scientific research as an area of work is no exception: the potential of LLM-based tools to assist in the daily work of…

Based on the foundation of Large Language Models (LLMs), Multilingual LLMs (MLLMs) have been developed to address the challenges faced in multilingual natural language processing, hoping to achieve knowledge transfer from high-resource…

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential…

Query expansion is the reformulation of a user query by adding semantically related information, and is an essential component of monolingual and cross-lingual information retrieval used to ensure that relevant documents are not missed.…