相关论文: SynLlama: Generating Synthesizable Molecules and T…

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…

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…

Large language models (LLMs) suffer from catastrophic forgetting during continual learning. Conventional rehearsal-based methods rely on previous training data to retain the model's ability, which may not be feasible in real-world…

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and…

Accessing the synthesizability of crystal structures is pivotal for advancing the practical application of theoretical material structures designed by machine learning or high-throughput screening. However, a significant gap exists between…

Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL…

Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

In the era of big data, access to abundant data is crucial for driving research forward. However, such data is often inaccessible due to privacy concerns or high costs, particularly in healthcare domain. Generating synthetic (tabular) data…

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…

Mathematical programming is widely employed across various sectors - such as logistics, energy, and workforce planning - to model and solve industrial optimisation problems, but its use requires substantial domain expertise. Large language…

The nuclear industry possesses a wealth of valuable information locked away in unstructured text data. This data, however, is not readily usable for advanced Large Language Model (LLM) applications that require clean, structured…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Automating the decision of whether a code change requires manual review is vital for maintaining software quality in modern development workflows. However, the emergence of new programming languages and frameworks creates a critical…

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool…

In practice, clinicians achieve a diagnosis by following a sequence of steps, such as laboratory exams, observations, or imaging. The pathways to reach diagnosis decisions are documented by guidelines authored by expert organizations, which…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Large Language Models (LLMs) have democratized synthetic data generation, which in turn has the potential to simplify and broaden a wide gamut of NLP tasks. Here, we tackle a pervasive problem in synthetic data generation: its generative…

Producing accurate software models is crucial in model-driven software engineering (MDE). However, modeling complex systems is an error-prone task that requires deep application domain knowledge. In the past decade, several automated…

Materials design often relies on human-generated hypotheses, a process inherently limited by cognitive constraints such as knowledge gaps and limited ability to integrate and extract knowledge implications, particularly when…

Large Language Models (LLMs) are increasingly used to generate synthetic textual data for training smaller specialized models. However, a comparison of various generation strategies for low-resource language settings is lacking. While…