相关论文: LLEMA: Evolutionary Search with LLMs for Multi-Obj…

As candidate generation and high-throughput experimentation advance, the primary bottleneck in materials discovery is shifting from property prediction to making reliable evaluations among massive candidate sets. We propose a…

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

Discovering explicit physical laws has traditionally depended on human intuition and domain expertise. Recent advances in artificial intelligence, particularly large language models (LLMs), offer a new route to accelerate this process by…

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…

Automated feature engineering plays a critical role in improving predictive model performance for tabular learning tasks. Traditional automated feature engineering methods are limited by their reliance on pre-defined transformations within…

Background: Conducting Multi Vocal Literature Reviews (MVLRs) is often time and effort-intensive. Researchers must review and filter a large number of unstructured sources, which frequently contain sparse information and are unlikely to be…

Pre-trained large language models (LLMs) exhibit powerful capabilities for generating natural text. Evolutionary algorithms (EAs) can discover diverse solutions to complex real-world problems. Motivated by the common collective and…

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…

The explosive growth of large language models (LLMs) has created a vast but opaque landscape: millions of models exist, yet their evolutionary relationships through fine-tuning, distillation, or adaptation are often undocumented or unclear,…

The rapid evolution of Large Language Model (LLM) agents has necessitated robust memory systems to support cohesive long-term interaction and complex reasoning. Benefiting from the strong capabilities of LLMs, recent research focus has…

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI's GPT-3.5/4 and the recent…

A prior-informed large language model (LLM) driven multi-task learning framework is proposed for the unified description of multiple nuclear observables. By fine-tuning the pre-trained DeepSeek-R1-1.5B model with Low-Rank Adaptation (LoRA),…

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Multi-agent reinforcement learning (MARL) faces two critical bottlenecks distinct from single-agent RL: credit assignment in cooperative tasks and partial observability of environmental states. We propose LERO, a framework integrating Large…

This work introduces JEMA (Joint Embedding with Multimodal Alignment), a novel co-learning framework tailored for laser metal deposition (LMD), a pivotal process in metal additive manufacturing. As Industry 5.0 gains traction in industrial…

Large Language Models (LLMs) have achieved significant progress across various fields and have exhibited strong potential in evolutionary computation, such as generating new solutions and automating algorithm design. Surrogate-assisted…

Large Language Model (LLM) pretraining, finetuning, and evaluation rely on input-space reconstruction and generative capabilities. Yet, it has been observed in vision that embedding-space training objectives, e.g., with Joint Embedding…

Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…