相关论文: LLM-Augmented Chemical Synthesis and Design Decisi…

In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…

Material synthesis planning (MSP) remains a fundamental and underexplored bottleneck in AI-driven materials discovery, as it requires not only identifying suitable precursor materials but also designing coherent sequences of synthesis…

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Successful application of large language models (LLMs) to robotic planning and execution may pave the way to automate numerous real-world tasks. Promising recent research has been conducted showing that the knowledge contained in LLMs can…

Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g.…

Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel inorganic materials, yet traditional methods in inorganic…

Large Language Models (LLMs) are known for their expensive and time-consuming training. Thus, oftentimes, LLMs are fine-tuned to address a specific task, given the pretrained weights of a pre-trained LLM considered a foundation model. In…

Supply Chain Management requires addressing a variety of complex decision-making challenges, from sourcing strategies to planning and execution. Over the last few decades, advances in computation and information technologies have enabled…

Background: Identification of the interactions and regulatory relations between biomolecules play pivotal roles in understanding complex biological systems and the mechanisms underlying diverse biological functions. However, the collection…

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

The rapid advancement of large language models (LLMs) has redefined artificial intelligence (AI), pushing the boundaries of AI research and enabling unbounded possibilities for both academia and the industry. However, LLM development faces…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient…

This paper focuses on extending the success of large language models (LLMs) to sequential decision making. Existing efforts either (i) re-train or finetune LLMs for decision making, or (ii) design prompts for pretrained LLMs. The former…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Real-world path planning tasks typically involve multiple constraints beyond simple route optimization, such as the number of routes, maximum route length, depot locations, and task-specific requirements. Traditional approaches rely on…

The integration of large language models (LLMs) into automated algorithm design has shown promising potential. A prevalent approach embeds LLMs within search routines to iteratively generate and refine candidate algorithms. However, most…

Pharmaceutical process design and development for generic, innovative, or personalized drugs have always been a time-consuming, costly, rigorous process, that involves multi-stage evaluation for better quality control and assurance. Large…