Related papers: Multimodal machine learning with large language em…

With the emergence of Transformer architectures and their powerful understanding of textual data, a new horizon has opened up to predict the molecular properties based on text description. While SMILES are the most common form of…

Can large language models predict physical and mechanical polymer properties simply by reading unstructured scientific prose? Polymer performance is rarely determined by chemical structure alone; identical nominal polymers can exhibit…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Multimodal protein language models (PLMs) integrate sequence and token-based structural information, serving as a powerful foundation for protein modeling, generation, and design. However, the reliance on tokenizing 3D structures into…

A prior-informed large language model (LLM) driven multi-task learning framework is proposed for the unified description of multiple nuclear observables. By fine-tuning the pre-trained DeepSeek-R1-1.5B model with Low-Rank Adaptation (LoRA),…

Large Language Models (LLMs) have ushered in a new wave of artificial intelligence advancements impacting every scientific field and discipline. We live in a world where most of the data around us, e.g., text, audio, and music, has a…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

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…

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…

Multimodal recommender systems (MRS) integrate heterogeneous user and item data, such as text, images, and structured information, to enhance recommendation performance. The emergence of large language models (LLMs) introduces new…

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials discovery (LLEMA), a unified framework that couples the…

Existing text representations such as embeddings and bag-of-words are not suitable for rule learning due to their high dimensionality and absent or questionable feature-level interpretability. This article explores whether large language…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Large language models (LLMs) have undergone significant expansion and have been increasingly integrated across various domains. Notably, in the realm of robot task planning, LLMs harness their advanced reasoning and language comprehension…

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…

Large language models (LLMs) have revolutionized natural language processing by achieving state-of-the-art performance across various tasks. Recently, their effectiveness as embedding models has gained attention, marking a paradigm shift…

Large language models (LLMs) have achieved remarkable performance on diverse benchmarks, yet existing evaluation practices largely rely on coarse summary metrics that obscure underlying reasoning abilities. In this work, we propose novel…

We present LL3M, a multi-agent system that leverages pretrained large language models (LLMs) to generate 3D assets by writing interpretable Python code in Blender. We break away from the typical generative approach that learns from a…

Large language models (LLMs) such as ChatGPT, Gemini, LlaMa, and Claude are trained on massive quantities of text parsed from the internet and have shown a remarkable ability to respond to complex prompts in a manner often indistinguishable…

Large Language Model (LLM) pretraining, finetuning, and evaluation rely on input-space reconstruction and generative capabilities. Yet, it has been observed in vision that embedding-space training objectives, e.g., with Joint Embedding…