Related papers: Multimodal Large Language Models for Inverse Molec…
Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language…
Inverse graphics -- the task of inverting an image into physical variables that, when rendered, enable reproduction of the observed scene -- is a fundamental challenge in computer vision and graphics. Successfully disentangling an image…
Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL…
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…
Large Language Models (LLMs) are known for their expensive and time-consuming training. Thus, oftentimes, LLMs are fine-tuned to address a specific task, given the pretrained weights of a pre-trained LLM considered a foundation model. In…
Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent…
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…
Large Language Models (LLMs) have demonstrated substantial efficacy in advancing graph-structured data analysis. Prevailing LLM-based graph methods excel in adapting LLMs to text-rich graphs, wherein node attributes are text descriptions.…
In this paper, we introduce ILLUME, a unified multimodal large language model (MLLM) that seamlessly integrates multimodal understanding and generation capabilities within a single large language model through a unified next-token…
Large language models (LLMs) have achieved great success in many fields, and recent works have studied exploring LLMs for graph discriminative tasks such as node classification. However, the abilities of LLMs for graph generation remain…
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…
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…
We propose a method to fuse frozen text-only large language models (LLMs) with pre-trained image encoder and decoder models, by mapping between their embedding spaces. Our model demonstrates a wide suite of multimodal capabilities: image…
Previous open-source large multimodal models (LMMs) have faced several limitations: (1) they often lack native integration, requiring adapters to align visual representations with pre-trained large language models (LLMs); (2) many are…
Large language models (LLMs) have demonstrated immense potential across various tasks. However, research for exploring and improving the capabilities of LLMs in interpreting graph structures remains limited. To address this gap, we conduct…
Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces two major challenges:…
The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…
The capabilities of large language models (LLMs) are widely regarded as relying on autoregressive models (ARMs). We challenge this notion by introducing LLaDA, a diffusion model trained from scratch under the pre-training and supervised…
Large Language Models (LLMs) have shown remarkable capabilities in processing various data structures, including graphs. While previous research has focused on developing textual encoding methods for graph representation, the emergence of…
Large Language Models (LLMs) possess human-level cognitive and decision-making capabilities, making them a key technology for 6G. However, applying LLMs to the communication domain faces three major challenges: 1) Inadequate communication…