相关论文: Small Molecule Optimization with Large Language Mo…

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…

The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology. We introduce in this paper an efficient training-free…

We address the task of controlled generation of small molecules, which entails finding novel molecules with desired properties under certain constraints (e.g., similarity to a reference molecule). Here we introduce MolMIM, a probabilistic…

Large Language Models (LLMs) have emerged as powerful tools for software development tasks such as code completion, translation, and optimization. However, their ability to generate efficient and correct code, particularly in complex…

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…

The recent development of Large Language Models (LLMs) has been accompanied by an effervescence of novel ideas and methods to better optimize the loss of deep learning models. Claims from those methods are myriad: from faster convergence to…

Chemical language models (CLMs) have emerged as promising competitors to popular classical machine learning models for molecular property prediction (MPP) tasks. However, an increasing number of studies have reported inconsistent and…

Modelica is a widely adopted language for simulating complex physical systems, yet effective model creation and optimization require substantial domain expertise. Although large language models (LLMs) have demonstrated promising…

Recent advancements in large language models (LLMs) have demonstrated impressive performance in molecular generation, which offers potential to accelerate drug discovery. However, the current LLMs overlook a critical requirement for drug…

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…

Recently, Large Language Models (LLMs) have showcased remarkable capabilities in natural language understanding. While demonstrating proficiency in everyday conversations and question-answering situations, these models frequently struggle…

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on…

The recent advancements of Small Language Models (SLMs) have opened new possibilities for efficient code generation. SLMs offer lightweight and cost-effective alternatives to Large Language Models (LLMs), making them attractive for use in…

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…

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown…

Recent advancements in large language models (LLMs) are propelling us toward artificial general intelligence with their remarkable emergent abilities and reasoning capabilities. However, the substantial computational and memory requirements…

Optimization algorithms and large language models (LLMs) enhance decision-making in dynamic environments by integrating artificial intelligence with traditional techniques. LLMs, with extensive domain knowledge, facilitate intelligent…

The molecular large language models have garnered widespread attention due to their promising potential on molecular applications. However, current molecular large language models face significant limitations in understanding molecules due…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…