相关论文: Instruction Multi-Constraint Molecular Generation …

Deep generative models are attracting great attention for molecular design with desired properties. Most existing models generate molecules by sequentially adding atoms. This often renders generated molecules with less correlation with…

Instruction-tuned large language models have shown remarkable performance in aligning generated text with user intentions across various tasks. However, maintaining human-like discourse structure in the generated text remains a challenging…

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…

The rapid growth of biomedical knowledge has outpaced our ability to efficiently extract insights and generate novel hypotheses. Large language models (LLMs) have emerged as a promising tool to revolutionize knowledge interaction and…

The capabilities of large language models (LLMs) have expanded beyond natural language processing to scientific prediction tasks, including molecular property prediction. However, their effectiveness in in-context learning remains…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Despite rapid advancement in the field of Constrained Natural Language Generation, little time has been spent on exploring the potential of language models which have had their vocabularies lexically, semantically, and/or phonetically…

Structure-based molecular ML (SBML) models can be highly sensitive to input geometries and give predictions with large variance. We present an approach to mitigate the challenge of selecting conformations for such models by generating…

The incredible capabilities of generative artificial intelligence models have inevitably led to their application in the domain of drug discovery. Within this domain, the vastness of chemical space motivates the development of more…

Multimodal Large Language Models (MLLMs) are set to transform how machines process and generate human-like responses by integrating diverse modalities such as text, images, and code. Yet, effectively harnessing their capabilities hinges on…

Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractical for further investigation or development. In this work, we…

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and…

The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability…

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…

Pre-trained language models (PLMs) achieve great success in NLP. However, their huge model sizes hinder their applications in many practical systems. Knowledge distillation is a popular technique to compress PLMs, which learns a small…

Large language models applied to vast biological datasets have the potential to transform biology by uncovering disease mechanisms and accelerating drug development. However, current models are often siloed, trained separately on…

Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset,…

The adoption of generative AI and large language models (LLMs) in education is still emerging. In this study, we explore the development and evaluation of AI teaching assistants that provide curriculum-based guidance using a…

Text generation under constraints have seen increasing interests in natural language processing, especially with the rapidly improving capabilities of large language models. However, existing benchmarks for constrained generation usually…