相关论文: Instruction Multi-Constraint Molecular Generation …

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…

While generative models have recently become ubiquitous in many scientific areas, less attention has been paid to their evaluation. For molecular generative models, the state-of-the-art examines their output in isolation or in relation to…

Retrieving molecular structures from tandem mass spectra is a crucial step in rapid compound identification. Existing retrieval methods, such as traditional mass spectral library matching, suffer from limited spectral library coverage,…

Recent advances in deep neural language models combined with the capacity of large scale datasets have accelerated the development of natural language generation systems that produce fluent and coherent texts (to various degrees of success)…

Recently, text-to-molecule models have shown great potential across various chemical applications, e.g., drug-discovery. These models adapt language models to molecular data by representing molecules as sequences of atoms. However, they…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…

Large language models (LLMs) have shown strong knowledge reserves and task-solving capabilities, but still face the challenge of severe hallucination, hindering their practical application. Though scientific theories and rules can…

The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both…

Recent advances in neural network-based generative modeling have reignited the hopes in having computer systems capable of seamlessly conversing with humans and able to understand natural language. Neural architectures have been employed to…

With the advent of Large Language Models (LLMs), generating rule-based data for real-world applications has become more accessible. Due to the inherent ambiguity of natural language and the complexity of rule sets, especially in long…

Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains…

Large language models(LLMS)have shown excellent text generation capabilities, capable of generating fluent human-like responses for many downstream tasks. However, applying large language models to real-world critical tasks remains…

The potential number of drug like small molecules is estimated to be between 10^23 and 10^60 while current databases of known compounds are orders of magnitude smaller with approximately 10^8 compounds. This discrepancy has led to an…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Generating molecules with desired chemical properties presents a critical challenge in fields such as chemical synthesis and drug discovery. Recent advancements in artificial intelligence (AI) and deep learning have significantly…

Recent advances in text-to-music generation (TTM) have yielded high-quality results, but often at the cost of extensive compute and the use of large proprietary internal data. To improve the affordability and openness of TTM training, an…

The enhancement of mathematical capabilities in large language models (LLMs) fosters new developments in mathematics education within primary and secondary schools, particularly as they relate to intelligent tutoring systems. However, LLMs…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…