Significant interests have recently risen in leveraging sequence-based large language models (LLMs) for drug design. However, most current applications of LLMs in drug discovery lack the ability to comprehend three-dimensional (3D) structures, thereby limiting their effectiveness in tasks that explicitly involve molecular conformations. In this study, we introduced Token-Mol, a token-only 3D drug design model. This model encodes all molecular information, including 2D and 3D structures, as well as molecular property data, into tokens, which transforms classification and regression tasks in drug discovery into probabilistic prediction problems, thereby enabling learning through a unified paradigm. Token-Mol is built on the transformer decoder architecture and trained using random causal masking techniques. Additionally, we proposed the Gaussian cross-entropy (GCE) loss function to overcome the challenges in regression tasks, significantly enhancing the capacity of LLMs to learn continuous numerical values. Through a combination of fine-tuning and reinforcement learning (RL), Token-Mol achieves performance comparable to or surpassing existing task-specific methods across various downstream tasks, including pocket-based molecular generation, conformation generation, and molecular property prediction. Compared to existing molecular pre-trained models, Token-Mol exhibits superior proficiency in handling a wider range of downstream tasks essential for drug design. Notably, our approach improves regression task accuracy by approximately 30% compared to similar token-only methods. Token-Mol overcomes the precision limitations of token-only models and has the potential to integrate seamlessly with general models such as ChatGPT, paving the way for the development of a universal artificial intelligence drug design model that facilitates rapid and high-quality drug design by experts.

In recent years, large-scale pre-trained multimodal models (LMM) generally emerge to integrate the vision and language modalities, achieving considerable success in various natural language processing and computer vision tasks. The growing size of LMMs, however, results in a significant computational cost for fine-tuning these models for downstream tasks. Hence, prompt-based interaction strategy is studied to align modalities more efficiently. In this contex, we propose a novel prompt-based multimodal interaction strategy inspired by human memory strategy, namely Memory-Inspired Temporal Prompt Interaction (MITP). Our proposed method involves in two stages as in human memory strategy: the acquiring stage, and the consolidation and activation stage. We utilize temporal prompts on intermediate layers to imitate the acquiring stage, leverage similarity-based prompt interaction to imitate memory consolidation, and employ prompt generation strategy to imitate memory activation. The main strength of our paper is that we interact the prompt vectors on intermediate layers to leverage sufficient information exchange between modalities, with compressed trainable parameters and memory usage. We achieve competitive results on several datasets with relatively small memory usage and 2.0M of trainable parameters (about 1% of the pre-trained foundation model).

Iron ore feed load control is one of the most critical settings in a mineral grinding process, directly impacting the quality of final products. The setting of the feed load is mainly determined by the characteristics of the ore pellets. However, the characterisation of ore is challenging to acquire in many production environments, leading to poor feed load settings and inefficient production processes. This paper presents our work using deep learning models for direct ore feed load estimation from ore pellet images. To address the challenges caused by the large size of a full ore pellets image and the shortage of accurately annotated data, we treat the whole modelling process as a weakly supervised learning problem. A two-stage model training algorithm and two neural network architectures are proposed. The experiment results show competitive model performance, and the trained models can be used for real-time feed load estimation for grind process optimisation.