Recent advancements in Multimodal Large Language Models (MLLMs) underscore the significance of scalable models and data to boost performance, yet this often incurs substantial computational costs. Although the Mixture of Experts (MoE) architecture has been employed to scale large language or visual-language models efficiently, these efforts typically involve fewer experts and limited modalities. To address this, our work presents the pioneering attempt to develop a unified MLLM with the MoE architecture, named Uni-MoE that can handle a wide array of modalities. Specifically, it features modality-specific encoders with connectors for a unified multimodal representation. We also implement a sparse MoE architecture within the LLMs to enable efficient training and inference through modality-level data parallelism and expert-level model parallelism. To enhance the multi-expert collaboration and generalization, we present a progressive training strategy: 1) Cross-modality alignment using various connectors with different cross-modality data, 2) Training modality-specific experts with cross-modality instruction data to activate experts' preferences, and 3) Tuning the whole Uni-MoE framework utilizing Low-Rank Adaptation (LoRA) on mixed multimodal instruction data. We evaluate the instruction-tuned Uni-MoE on a comprehensive set of multimodal datasets. The extensive experimental results demonstrate Uni-MoE's principal advantage of significantly reducing performance bias in handling mixed multimodal datasets, alongside improved multi-expert collaboration and generalization. Our findings highlight the substantial potential of MoE frameworks in advancing MLLMs and the code is available at https://github.com/HITsz-TMG/UMOE-Scaling-Unified-Multimodal-LLMs.

Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery. However, molecule optimization, a critical task in the drug discovery pipeline, is currently an area that has seen little involvement from LLMs. Most of existing approaches focus solely on capturing the underlying patterns in chemical structures provided by the data, without taking advantage of expert feedback. These non-interactive approaches overlook the fact that the drug discovery process is actually one that requires the integration of expert experience and iterative refinement. To address this gap, we propose DrugAssist, an interactive molecule optimization model which performs optimization through human–machine dialogue by leveraging LLM’s strong interactivity and generalizability. DrugAssist has achieved leading results in both single and multiple property optimization, simultaneously showcasing immense potential in transferability and iterative optimization. In addition, we publicly release a large instruction-based dataset called ‘MolOpt-Instructions’ for fine-tuning language models on molecule optimization tasks. We have made our code and data publicly available at https://github.com/blazerye/DrugAssist, which we hope to pave the way for future research in LLMs’ application for drug discovery.

In recent years, the application of deep learning models to protein-ligand docking and affinity prediction, both vital for structure-based drug design, has garnered increasing interest. However, many of these models overlook the intricate modeling of interactions between ligand and protein atoms in the complex, consequently limiting their capacity for generalization and interpretability. In this work, we propose Interformer, a unified model built upon the Graph-Transformer architecture. The proposed model is designed to capture non-covalent interactions utilizing an interaction-aware mixture density network. Additionally, we introduce a negative sampling strategy, facilitating an effective correction of interaction distribution for affinity prediction. Experimental results on widely used and our in-house datasets demonstrate the effectiveness and universality of the proposed approach. Extensive analyses confirm our claim that our approach improves performance by accurately modeling specific protein-ligand interactions. Encouragingly, our approach advances docking tasks state-of-the-art (SOTA) performance.

Xing Wang, Zhaopeng Tu, Longyue Wang, Shuming Shi. Proceedings of the 2019 Conference on Empirical Methods in Natural Language Processing and the 9th International Joint Conference on Natural Language Processing (EMNLP-IJCNLP). 2019.

Recent advances in Multimodal Large Language Models (MLLMs) have constituted a significant leap forward in the field, particularly in the processing of videos, which encompasses inherent challenges such as spatiotemporal relationships. However, existing MLLMs are predominantly focused on the comprehension of video inputs, with limited capabilities in generating video content. In this paper, we present GPT4Video, a unified framework that seamlessly and lightly integrates with LLMs, visual feature extractors, and stable diffusion generative models for cohesive video understanding and generation. Moreover, we explore a text-only finetuning approach to equip models for instruction-following and safeguarding in multimodal conversations, enhancing training efficiency and generalization capabilities. Additionally, we construct multi-turn and caption-interleaved datasets for finetuning and benchmarking MLLMs, which serve as solid resources for advancing this field. Through quantitative and qualitative assessments, GPT4Video demonstrates the following advantages: 1) The framework incorporates video generation ability without adding extra training parameters, ensuring seamless compatibility with various video generators. 2) The model achieves superior performances across a variety of benchmarks. For instance, it outperforms Valley by 11.8% on video question answering, and surpasses NExt-GPT by 2.3% on text-to-video generation. 3) As safety pioneers in open-source MLLMs, we developed finetuning and evaluation datasets, securing an F1 score exceeding 80% in blocking harmful content during understanding and generating videos. In general, GPT4Video shows potential to function as a real-life assistant, marked by its effectiveness, adaptability, and safety.