Related papers: LLM-Augmented Chemical Synthesis and Design Decisi…

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…

The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown…

Retrosynthesis is the process of determining the set of reactant molecules that can react to form a desired product. Semi-template-based retrosynthesis methods, which imitate the reverse logic of synthesis reactions, first predict the…

With the increasing interest in robotic synthesis in the context of organic chemistry, the automated extraction of chemical procedures from literature is critical. However, this task remains challenging due to the inherent ambiguity of…

Large Language Models (LLMs) have recently made significant advances in code generation through the 'Chain-of-Thought' prompting technique. This technique empowers the model to autonomously devise "solution plans" to tackle intricate…

Large language models (LLMs) perform strongly on many language tasks but still struggle with complex multi-step reasoning across disciplines. Existing reasoning datasets often lack disciplinary breadth, reasoning depth, and diversity, as…

Large Language Models (LLMs) possess strong representation and reasoning capabilities, but their application to structure-based drug design (SBDD) is limited by insufficient understanding of protein structures and unpredictable molecular…

Large Language Models (LLMs) have achieved remarkable capabilities, yet their improvement methods remain fundamentally constrained by human design. We present Self-Developing, a framework that enables LLMs to autonomously discover,…

Large Language Models (LLMs) are revolutionizing bioinformatics, enabling advanced analysis of DNA, RNA, proteins, and single-cell data. This survey provides a systematic review of recent advancements, focusing on genomic sequence modeling,…

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only…

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…

Existing research on large language models (LLMs) shows that they can solve information extraction tasks through multi-step planning. However, their extraction behavior on complex sentences and tasks is unstable, emerging issues such as…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

Autonomous tuning of particle accelerators is an active and challenging field of research with the goal of enabling novel accelerator technologies cutting-edge high-impact applications, such as physics discovery, cancer research and…

Large Language Models (LLMs) process every token through all layers of a transformer stack, causing wasted computation on simple queries and insufficient flexibility for harder ones that need deeper reasoning. Adaptive-depth methods can…

Large Language Models (LLMs) frequently lack domain-specific knowledge and even fine-tuned models tend to hallucinate. Hence, more reliable models that can include external knowledge are needed. We present a pipeline, 4StepFocus, and…

Large Language Models (LLMs) have demonstrated remarkable capabilities in various reasoning tasks, yet they often struggle with problems involving missing information, exhibiting issues such as incomplete responses, factual errors, and…

Molecular design involves an enormous and irregular search space, where traditional optimizers such as Bayesian optimization, genetic algorithms, and generative models struggle to leverage expert knowledge or handle complex feedback.…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…

The integration of slow-thinking mechanisms into large language models (LLMs) offers a promising way toward achieving Level 2 AGI Reasoners, as exemplified by systems like OpenAI's o1. However, several significant challenges remain,…