Related papers: Protein Design with Agent Rosetta: A Case Study fo…

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate…

Large Language Models (LLMs) are primarily trained on high-resource natural languages, limiting their effectiveness in low-resource settings and in tasks requiring deep logical reasoning. This research introduces Rosetta-PL, a benchmark…

Large language models (LLMs) are becoming increasingly applied beyond natural language processing, demonstrating strong capabilities in complex scientific tasks that traditionally require human expertise. This progress has extended into…

Large language models (LLMs) have garnered considerable attention for their proficiency in tackling intricate tasks, particularly leveraging their capacities for zero-shot and in-context learning. However, their utility has been…

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine…

We introduce RosettaSearch, an inference-time multi-objective optimization approach for backbone conditioned protein sequence design. We use large language models (LLMs) as a generative optimizer within a search algorithm capable of…

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Pre-trained LLMs have demonstrated substantial capabilities across a range of conventional natural language processing (NLP) tasks, such as summarization and entity recognition. In this paper, we explore the application of LLMs in the…

Large language models (LLMs) have moved far beyond their initial form as simple chatbots, now carrying out complex reasoning, planning, writing, coding, and research tasks. These skills overlap significantly with those that human scientists…

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Large language model agents are becoming increasingly capable at web-centric tasks such as information retrieval, complex reasoning. These emerging capabilities have given rise to surge research interests in developing LLM agent for…

Modern AI technologies for drug discovery are distributed across heterogeneous platforms-including web applications, desktop environments, and code libraries-leading to fragmented workflows, inconsistent interfaces, and high integration…

The rise of (multimodal) large language models (LLMs) has shed light on software agent -- where software can understand and follow user instructions in natural language. However, existing approaches such as API-based and GUI-based agents…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

Designing proteins de novo with tailored structural, physicochemical, and functional properties remains a grand challenge in biotechnology, medicine, and materials science, due to the vastness of sequence space and the complex coupling…

Large language models (LLMs) are increasingly being applied to programming tasks, ranging from single-turn code completion to autonomous agents. Current code agent designs frequently depend on complex, hand-crafted workflows and tool sets.…

Large language models (LLMs) serve as an active and promising field of generative artificial intelligence and have demonstrated abilities to perform complex tasks in multiple domains, including mathematical and scientific reasoning. In this…

Large language models (LLMs) are catalyzing the development of autonomous AI research agents for scientific and engineering discovery. We present FM Agent, a novel and general-purpose multi-agent framework that leverages a synergistic…

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…