Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance

Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSMol to facilitate drug development. DiffSmol generates 3D binding molecules based on the shapes of known ligands. DiffSMol encapsulates geometric details of ligand shapes within pre-trained, expressive shape embeddings and then generates new binding molecules through a diffusion model. DiffSMol further modifies the generated 3D structures iteratively via shape guidance to better resemble the ligand shapes. It also tailors the generated molecules toward optimal binding affinities under the guidance of protein pockets. Here, we show that DiffSMol outperforms the state-of-the-art methods on benchmark datasets. When generating binding molecules resembling ligand shapes, DiffSMol with shape guidance achieves a success rate 61.4%, substantially outperforming the best baseline (11.2%), meanwhile producing molecules with novel molecular graph structures. DiffSMol with pocket guidance also outperforms the best baseline in binding affinities by 13.2%, and even by 17.7% when combined with shape guidance. Case studies for two critical drug targets demonstrate very favorable physicochemical and pharmacokinetic properties of the generated molecules, thus, the potential of DiffSMol in developing promising drug candidates.

An Atomic Skill Library Construction Method for Data-Efficient Embodied Manipulation

Embodied manipulation is a fundamental ability in the realm of embodied artificial intelligence. Although current embodied manipulation models show certain generalizations in specific settings, they struggle in new environments and tasks due to the complexity and diversity of real-world scenarios. The traditional end-to-end data collection and training manner leads to significant data demands, which we call ``data explosion''. To address the issue, we introduce a three-wheeled data-driven method to build an atomic skill library. We divide tasks into subtasks using the Vision-Language Planning (VLP). Then, atomic skill definitions are formed by abstracting the subtasks. Finally, an atomic skill library is constructed via data collection and Vision-Language-Action (VLA) fine-tuning. As the atomic skill library expands dynamically with the three-wheel update strategy, the range of tasks it can cover grows naturally. In this way, our method shifts focus from end-to-end tasks to atomic skills, significantly reducing data costs while maintaining high performance and enabling efficient adaptation to new tasks. Extensive experiments in real-world settings demonstrate the effectiveness and efficiency of our approach.

D$^3$-Human: Dynamic Disentangled Digital Human from Monocular Video

We introduce D$^3$-Human, a method for reconstructing Dynamic Disentangled Digital Human geometry from monocular videos. Past monocular video human reconstruction primarily focuses on reconstructing undecoupled clothed human bodies or only reconstructing clothing, making it difficult to apply directly in applications such as animation production. The challenge in reconstructing decoupled clothing and body lies in the occlusion caused by clothing over the body. To this end, the details of the visible area and the plausibility of the invisible area must be ensured during the reconstruction process. Our proposed method combines explicit and implicit representations to model the decoupled clothed human body, leveraging the robustness of explicit representations and the flexibility of implicit representations. Specifically, we reconstruct the visible region as SDF and propose a novel human manifold signed distance field (hmSDF) to segment the visible clothing and visible body, and then merge the visible and invisible body. Extensive experimental results demonstrate that, compared with existing reconstruction schemes, D$^3$-Human can achieve high-quality decoupled reconstruction of the human body wearing different clothing, and can be directly applied to clothing transfer and animation.

Captions Speak Louder than Images (CASLIE): Generalizing Foundation Models for E-commerce from High-quality Multimodal Instruction Data

Leveraging multimodal data to drive breakthroughs in e-commerce applications through Multimodal Foundation Models (MFMs) is gaining increasing attention from the research community. However, there are significant challenges that hinder the optimal use of multimodal e-commerce data by foundation models: (1) the scarcity of large-scale, high-quality multimodal benchmark datasets; and (2) the lack of effective multimodal information integration methods. To address these challenges, in this paper, we introduce MMECInstruct, the first-ever, large-scale, and high-quality multimodal instruction dataset for e-commerce. We also develop CASLIE, a simple, lightweight, yet effective framework for integrating multimodal information for e-commerce. Leveraging MMECInstruct, we fine-tune a series of e-commerce MFMs within CASLIE, denoted as CASLIE models. Our comprehensive evaluation demonstrates that CASLIE models substantially outperform 5 categories of advanced baseline models in the in-domain evaluation. Moreover, CASLIE models show strong generalizability to out-of-domain settings. MMECInstruct and CASLIE models are publicly accessible through https://ninglab.github.io/CASLIE/.

SAPIENT: Mastering Multi-turn Conversational Recommendation with Strategic Planning and Monte Carlo Tree Search

Conversational Recommender Systems (CRS) proactively engage users in interactive dialogues to elicit user preferences and provide personalized recommendations. Existing methods train Reinforcement Learning (RL)-based agent with greedy action selection or sampling strategy, and may suffer from suboptimal conversational planning. To address this, we present a novel Monte Carlo Tree Search (MCTS)-based CRS framework SAPIENT. SAPIENT consists of a conversational agent (S-agent) and a conversational planner (S-planner). S-planner builds a conversational search tree with MCTS based on the initial actions proposed by S-agent to find conversation plans. The best conversation plans from S-planner are used to guide the training of S-agent, creating a self-training loop where S-agent can iteratively improve its capability for conversational planning. Furthermore, we propose an efficient variant SAPIENT-e for trade-off between training efficiency and performance. Extensive experiments on four benchmark datasets validate the effectiveness of our approach, showing that SAPIENT outperforms the state-of-the-art baselines.

Dark Miner: Defend against unsafe generation for text-to-image diffusion models

Text-to-image diffusion models have been demonstrated with unsafe generation due to unfiltered large-scale training data, such as violent, sexual, and shocking images, necessitating the erasure of unsafe concepts. Most existing methods focus on modifying the generation probabilities conditioned on the texts containing unsafe descriptions. However, they fail to guarantee safe generation for unseen texts in the training phase, especially for the prompts from adversarial attacks. In this paper, we re-analyze the erasure task and point out that existing methods cannot guarantee the minimization of the total probabilities of unsafe generation. To tackle this problem, we propose Dark Miner. It entails a recurring three-stage process that comprises mining, verifying, and circumventing. It greedily mines embeddings with maximum generation probabilities of unsafe concepts and reduces unsafe generation more effectively. In the experiments, we evaluate its performance on two inappropriate concepts, two objects, and two styles. Compared with 6 previous state-of-the-art methods, our method achieves better erasure and defense results in most cases, especially under 4 state-of-the-art attacks, while preserving the model's native generation capability. Our code will be available on GitHub.

FSL-LVLM: Friction-Aware Safety Locomotion using Large Vision Language Model in Wheeled Robots

Wheeled-legged robots offer significant mobility and versatility but face substantial challenges when operating on slippery terrains. Traditional model-based controllers for these robots assume no slipping. While reinforcement learning (RL) helps quadruped robots adapt to different surfaces, recovering from slips remains challenging, especially for systems with few contact points. Estimating the ground friction coefficient is another open challenge. In this paper, we propose a novel friction-aware safety locomotion framework that integrates Large Vision Language Models (LVLMs) with a RL policy. Our approach explicitly incorporates the estimated friction coefficient into the RL policy, enabling the robot to adapt its behavior in advance based on the surface type before reaching it. We introduce a Friction-From-Vision (FFV) module, which leverages LVLMs to estimate ground friction coefficients, eliminating the need for large datasets and extensive training. The framework was validated on a customized wheeled inverted pendulum, and experimental results demonstrate that our framework increases the success rate in completing driving tasks by adjusting speed according to terrain type, while achieving better tracking performance compared to baseline methods. Our framework can be simply integrated with any other RL policies.

Generating Event-oriented Attribution for Movies via Two-Stage Prefix-Enhanced Multimodal LLM

The prosperity of social media platforms has raised the urgent demand for semantic-rich services, e.g., event and storyline attribution. However, most existing research focuses on clip-level event understanding, primarily through basic captioning tasks, without analyzing the causes of events across an entire movie. This is a significant challenge, as even advanced multimodal large language models (MLLMs) struggle with extensive multimodal information due to limited context length. To address this issue, we propose a Two-Stage Prefix-Enhanced MLLM (TSPE) approach for event attribution, i.e., connecting associated events with their causal semantics, in movie videos. In the local stage, we introduce an interaction-aware prefix that guides the model to focus on the relevant multimodal information within a single clip, briefly summarizing the single event. Correspondingly, in the global stage, we strengthen the connections between associated events using an inferential knowledge graph, and design an event-aware prefix that directs the model to focus on associated events rather than all preceding clips, resulting in accurate event attribution. Comprehensive evaluations of two real-world datasets demonstrate that our framework outperforms state-of-the-art methods.

VI3DRM:Towards meticulous 3D Reconstruction from Sparse Views via Photo-Realistic Novel View Synthesis

Recently, methods like Zero-1-2-3 have focused on single-view based 3D reconstruction and have achieved remarkable success. However, their predictions for unseen areas heavily rely on the inductive bias of large-scale pretrained diffusion models. Although subsequent work, such as DreamComposer, attempts to make predictions more controllable by incorporating additional views, the results remain unrealistic due to feature entanglement in the vanilla latent space, including factors such as lighting, material, and structure. To address these issues, we introduce the Visual Isotropy 3D Reconstruction Model (VI3DRM), a diffusion-based sparse views 3D reconstruction model that operates within an ID consistent and perspective-disentangled 3D latent space. By facilitating the disentanglement of semantic information, color, material properties and lighting, VI3DRM is capable of generating highly realistic images that are indistinguishable from real photographs. By leveraging both real and synthesized images, our approach enables the accurate construction of pointmaps, ultimately producing finely textured meshes or point clouds. On the NVS task, tested on the GSO dataset, VI3DRM significantly outperforms state-of-the-art method DreamComposer, achieving a PSNR of 38.61, an SSIM of 0.929, and an LPIPS of 0.027. Code will be made available upon publication.

CLIP-AGIQA: Boosting the Performance of AI-Generated Image Quality Assessment with CLIP

With the rapid development of generative technologies, AI-Generated Images (AIGIs) have been widely applied in various aspects of daily life. However, due to the immaturity of the technology, the quality of the generated images varies, so it is important to develop quality assessment techniques for the generated images. Although some models have been proposed to assess the quality of generated images, they are inadequate when faced with the ever-increasing and diverse categories of generated images. Consequently, the development of more advanced and effective models for evaluating the quality of generated images is urgently needed. Recent research has explored the significant potential of the visual language model CLIP in image quality assessment, finding that it performs well in evaluating the quality of natural images. However, its application to generated images has not been thoroughly investigated. In this paper, we build on this idea and further explore the potential of CLIP in evaluating the quality of generated images. We design CLIP-AGIQA, a CLIP-based regression model for quality assessment of generated images, leveraging rich visual and textual knowledge encapsulated in CLIP. Particularly, we implement multi-category learnable prompts to fully utilize the textual knowledge in CLIP for quality assessment. Extensive experiments on several generated image quality assessment benchmarks, including AGIQA-3K and AIGCIQA2023, demonstrate that CLIP-AGIQA outperforms existing IQA models, achieving excellent results in evaluating the quality of generated images.