相关论文: Can LLMs Generate Diverse Molecules? Towards Align…

Large language models (LLMs) have brought a paradigm shift to the field of code generation, offering the potential to enhance the software development process. However, previous research mainly focuses on the accuracy of code generation,…

The intricate relationship between genetic variation and human diseases has been a focal point of medical research, evidenced by the identification of risk genes regarding specific diseases. The advent of advanced genome sequencing…

Significant efforts has been made to expand the use of Large Language Models (LLMs) beyond basic language tasks. While the generalizability and versatility of LLMs have enabled widespread adoption, evolving demands in application…

As text generation has become a core capability of modern Large Language Models (LLMs), it underpins a wide range of downstream applications. However, most existing LLMs rely on autoregressive (AR) generation, producing one token at a time…

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…

Diffusion Language Models (DLMs) are rapidly emerging as a powerful and promising alternative to the dominant autoregressive (AR) paradigm. By generating tokens in parallel through an iterative denoising process, DLMs possess inherent…

Large language models (LLMs) are known to produce outputs with limited diversity. In this work, we study whether infusing random concepts in the prompts can improve the diversity of the generated outputs. To benchmark the approach, we…

The need for interpretability in deep learning has driven interest in counterfactual explanations, which identify minimal changes to an instance that change a model's prediction. Current counterfactual (CF) generation methods require…

This paper provides a comprehensive review of the current methods and metrics used to evaluate the performance of Large Language Models (LLMs) in code generation tasks. With the rapid growth in demand for automated software development,…

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

Most of the existing medication recommendation models are predicted with only structured data such as medical codes, with the remaining other large amount of unstructured or semi-structured data underutilization. To increase the utilization…

Large Language Models (LLMs) are starting to be profiled as one of the most significant disruptions in the Software Testing field. Specifically, they have been successfully applied in software testing tasks such as generating test code, or…

While conditional language models have greatly improved in their ability to output high-quality natural language, many NLP applications benefit from being able to generate a diverse set of candidate sequences. Diverse decoding strategies…

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in…

Rapid advancements in imaging techniques and analytical methods over the past decade have revolutionized our ability to comprehensively probe the biological world at multiple scales, pinpointing the type, quantity, location, and even…

In this paper, we describe the capabilities and constraints of Large Language Models (LLMs) within disparate academic disciplines, aiming to delineate their strengths and limitations with precision. We examine how LLMs augment scientific…

Protein sequence design, determined by amino acid sequences, are essential to protein engineering problems in drug discovery. Prior approaches have resorted to evolutionary strategies or Monte-Carlo methods for protein design, but often…

Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular…

In recent years the scientific community has devoted much effort in the development of deep learning models for the generation of new molecules with desirable properties (i.e. drugs). This has produced many proposals in literature. However,…

Designing de-novo molecules with desired property profiles requires efficient exploration of the vast chemical space ranging from $10^{23}$ to $10^{60}$ possible synthesizable candidates. While various deep generative models have been…