Qing Li

Jiatong Li, Yunqing Liu, Wenqi Fan et al.

Molecule discovery plays a crucial role in various scientific fields, advancing the design of tailored materials and drugs. However, most of the existing methods heavily rely on domain experts, require excessive computational cost, or suffer from sub-optimal performance. On the other hand, Large Language Models (LLMs), like ChatGPT, have shown remarkable performance in various cross-modal tasks due to their powerful capabilities in natural language understanding, generalization, and in-context learning (ICL), which provides unprecedented opportunities to advance molecule discovery. Despite several previous works trying to apply LLMs in this task, the lack of domain-specific corpus and difficulties in training specialized LLMs still remain challenges. In this work, we propose a novel LLM-based framework (MolReGPT) for molecule-caption translation, where an In-Context Few-Shot Molecule Learning paradigm is introduced to empower molecule discovery with LLMs like ChatGPT to perform their in-context learning capability without domain-specific pre-training and fine-tuning. MolReGPT leverages the principle of molecular similarity to retrieve similar molecules and their text descriptions from a local database to enable LLMs to learn the task knowledge from context examples. We evaluate the effectiveness of MolReGPT on molecule-caption translation, including molecule understanding and text-based molecule generation. Experimental results show that compared to fine-tuned models, MolReGPT outperforms MolT5-base and is comparable to MolT5-large without additional training. To the best of our knowledge, MolReGPT is the first work to leverage LLMs via in-context learning in molecule-caption translation for advancing molecule discovery. Our work expands the scope of LLM applications, as well as providing a new paradigm for molecule discovery and design.

Ahjol Senbi, Tianyu Huang, Fei Lyu et al.

We explore the feasibility and potential of building a ground-truth-free evaluation model to assess the quality of segmentations generated by the Segment Anything Model (SAM) and its variants in medical imaging. This evaluation model estimates segmentation quality scores by analyzing the coherence and consistency between the input images and their corresponding segmentation predictions. Based on prior research, we frame the task of training this model as a regression problem within a supervised learning framework, using Dice scores (and optionally other metrics) along with mean squared error to compute the training loss. The model is trained utilizing a large collection of public datasets of medical images with segmentation predictions from SAM and its variants. We name this model EvanySeg (Evaluation of Any Segmentation in Medical Images). Our exploration of convolution-based models (e.g., ResNet) and transformer-based models (e.g., ViT) suggested that ViT yields better performance for this task. EvanySeg can be employed for various tasks, including: (1) identifying poorly segmented samples by detecting low-percentile segmentation quality scores; (2) benchmarking segmentation models without ground truth by averaging quality scores across test samples; (3) alerting human experts to poor-quality segmentation predictions during human-AI collaboration by applying a threshold within the score space; and (4) selecting the best segmentation prediction for each test sample at test time when multiple segmentation models are available, by choosing the prediction with the highest quality score. Models and code will be made available at https://github.com/ahjolsenbics/EvanySeg.

Yu-Wei Zhan, Xin Wang, Hong Chen et al.

Video Large Language Models (Video LLMs) have shown impressive performance across a wide range of video-language tasks. However, they often fail in scenarios requiring a deeper understanding of physical dynamics. This limitation primarily arises from their reliance on appearance-based matching. Incorporating physical motion modeling is crucial for deeper video understanding, but presents three key challenges: (1) motion signals are often entangled with appearance variations, making it difficult to extract clean physical cues; (2) effective motion modeling requires not only continuous-time motion representations but also capturing physical dynamics; and (3) collecting accurate annotations for physical attributes is costly and often impractical. To address these issues, we propose PhyVLLM, a physical-guided video-language framework that explicitly incorporates physical motion into Video LLMs. Specifically, PhyVLLM disentangles visual appearance and object motion through a dual-branch encoder. To model physical dynamics over time, we incorporate a Neural Ordinary Differential Equation (Neural ODE) module, which generates differentiable physical dynamic representations. The resulting motion-aware representations are projected into the token space of a pretrained LLM, enabling physics reasoning without compromising the model's original multimodal capabilities. To circumvent the need for explicit physical labels, PhyVLLM employs a self-supervised manner to model the continuous evolution of object motion. Experimental results demonstrate that PhyVLLM significantly outperforms state-of-the-art Video LLMs on both physical reasoning and general video understanding tasks, highlighting the advantages of incorporating explicit physical modeling.

Xianming Li, Zongxi Li, Jing Li et al.

Common approaches rely on fixed-length embedding vectors from language models as sentence embeddings for downstream tasks such as semantic textual similarity (STS). Such methods are limited in their flexibility due to unknown computational constraints and budgets across various applications. Matryoshka Representation Learning (MRL) \cite{aditya2022matryoshka} encodes information at finer granularities, i.e., with lower embedding dimensions, to adaptively accommodate \emph{ad hoc} tasks. Similar accuracy can be achieved with a smaller embedding size, leading to speedups in downstream tasks. Despite its improved efficiency, MRL still requires traversing all Transformer layers before obtaining the embedding, which remains the dominant factor in time and memory consumption. This prompts consideration of whether the fixed number of Transformer layers affects representation quality and whether using intermediate layers for sentence representation is feasible. In this paper, we introduce a novel sentence embedding model called \textit{Two-dimensional Matryoshka Sentence Embedding} (2DMSE)\footnote{Our code is available at \url{https://github.com/SeanLee97/AnglE/blob/main/README_2DMSE.md}.}. It supports elastic settings for both embedding sizes and Transformer layers, offering greater flexibility and efficiency than MRL. We conduct extensive experiments on STS tasks and downstream applications. The experimental results demonstrate the effectiveness of our proposed model in dynamically supporting different embedding sizes and Transformer layers, allowing it to be highly adaptable to various scenarios.

Qing Li, Jinxing Hua, Qiuxia Sun

In this paper, we propose a Q-learning based decision-making framework to improve the safety and efficiency of Autonomous Vehicles when they encounter other maliciously behaving vehicles while passing through unsignalized intersections. In Autonomous Vehicles, conventional reward signals are set as regular rewards regarding feedback factors such as safety and efficiency. In this paper, safety gains are modulated by variable weighting parameters to ensure that safety can be emphasized more in emergency situations. The framework proposed in this paper introduces first-order theory of mind inferences on top of conventional rewards, using first-order beliefs as additional reward signals. The decision framework enables Autonomous Vehicles to make informed decisions when encountering vehicles with potentially malicious behaviors at unsignalized intersections, thereby improving the overall safety and efficiency of Autonomous Vehicle transportation systems. In order to verify the performance of the decision framework, this paper uses Prescan/Simulink co-simulations for simulation, and the results show that the performance of the decision framework can meet the set requirements.

Xiangzhi Eric Wang, Zackary P. T. Sin, Ye Jia et al.

In our daily lives, we can naturally convey instructions for the spatial manipulation of objects using words and gestures. Transposing this form of interaction into virtual reality (VR) object manipulation can be beneficial. We propose VR Mover, an LLM-empowered solution that can understand and interpret the user's vocal instruction to support object manipulation. By simply pointing and speaking, the LLM can manipulate objects without structured input. Our user study demonstrates that VR Mover enhances user usability, overall experience and performance on multi-object manipulation, while also reducing workload and arm fatigue. Users prefer the proposed natural interface for broad movements and may complementarily switch to gizmos or virtual hands for finer adjustments. These findings are believed to contribute to design implications for future LLM-based object manipulation interfaces, highlighting the potential for more intuitive and efficient user interactions in VR environments.

Rui An, Yifeng Zhang, Ziran Liang et al.

Training urban spatio-temporal foundation models that generalize well across diverse regions and cities is critical for deploying urban services in unseen or data-scarce regions. Recent studies have typically focused on fusing cross-domain spatio-temporal data to train unified Transformer-based models. However, these models suffer from quadratic computational complexity and high memory overhead, limiting their scalability and practical deployment. Inspired by the efficiency of Mamba, a state space model with linear time complexity, we explore its potential for efficient urban spatio-temporal prediction. However, directly applying Mamba as a spatio-temporal backbone leads to negative transfer and severe performance degradation. This is primarily due to spatio-temporal heterogeneity and the recursive mechanism of Mamba's hidden state updates, which limit cross-domain generalization. To overcome these challenges, we propose Damba-ST, a novel domain-adaptive Mamba-based model for efficient urban spatio-temporal prediction. Damba-ST retains Mamba's linear complexity advantage while significantly enhancing its adaptability to heterogeneous domains. Specifically, we introduce two core innovations: (1) a domain-adaptive state space model that partitions the latent representation space into a shared subspace for learning cross-domain commonalities and independent, domain-specific subspaces for capturing intra-domain discriminative features; (2) three distinct Domain Adapters, which serve as domain-aware proxies to bridge disparate domain distributions and facilitate the alignment of cross-domain commonalities. Extensive experiments demonstrate the generalization and efficiency of Damba-ST. It achieves state-of-the-art performance on prediction tasks and demonstrates strong zero-shot generalization, enabling seamless deployment in new urban environments without extensive retraining or fine-tuning.