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With the extensive deployment of Large Language Models (LLMs), ensuring their safety has become increasingly critical. However, existing defense methods often struggle with two key issues: (i) inadequate defense capabilities, particularly in domain-specific scenarios like chemistry, where a lack of specialized knowledge can lead to the generation of harmful responses to malicious queries. (ii) over-defensiveness, which compromises the general utility and responsiveness of LLMs. To mitigate these issues, we introduce a multi-agents-based defense framework, Guide for Defense (G4D), which leverages accurate external information to provide an unbiased summary of user intentions and analytically grounded safety response guidance. Extensive experiments on popular jailbreak attacks and benign datasets show that our G4D can enhance LLM's robustness against jailbreak attacks on general and domain-specific scenarios without compromising the model's general functionality.

Antibodies are proteins produced by the immune system that recognize and bind to specific antigens, and their 3D structures are crucial for understanding their binding mechanism and designing therapeutic interventions. The specificity of antibody-antigen binding predominantly depends on the complementarity-determining regions (CDR) within antibodies. Despite recent advancements in antibody structure prediction, the quality of predicted CDRs remains suboptimal. In this paper, we develop a novel antibody structure refinement method termed FlowAB based on energy-guided flow matching. FlowAB adopts the powerful deep generative method SE(3) flow matching and simultaneously incorporates important physical prior knowledge into the flow model to guide the generation process. The extensive experiments demonstrate that FlowAB can significantly improve the antibody CDR structures. It achieves new state-of-the-art performance on the antibody structure prediction task when used in conjunction with an appropriate prior model while incurring only marginal computational overhead. This advantage makes FlowAB a practical tool in antibody engineering., Comment: BIBM 2024 regular paper

The increasing integration of large language models (LLMs) across various fields has heightened concerns about their potential to propagate dangerous information. This paper specifically explores the security vulnerabilities of LLMs within the field of chemistry, particularly their capacity to provide instructions for synthesizing hazardous substances. We evaluate the effectiveness of several prompt injection attack methods, including red-teaming, explicit prompting, and implicit prompting. Additionally, we introduce a novel attack technique named SMILES-prompting, which uses the Simplified Molecular-Input Line-Entry System (SMILES) to reference chemical substances. Our findings reveal that SMILES-prompting can effectively bypass current safety mechanisms. These findings highlight the urgent need for enhanced domain-specific safeguards in LLMs to prevent misuse and improve their potential for positive social impact.

Generating emotionally appropriate responses in conversations with large language models presents a significant challenge due to the complexities of human emotions and cognitive processes, which remain largely underexplored in their critical role in social interactions. In this study, we introduce a two-stage automatic data generation framework to create CAPE, a Chinese dataset named Cognitive Appraisal theory-based Emotional corpus. This corpus facilitates the generation of dialogues with contextually appropriate emotional responses by accounting for diverse personal and situational factors. We propose two tasks utilizing this dataset: emotion prediction and next utterance prediction. Both automated and human evaluations demonstrate that agents trained on our dataset can deliver responses that are more aligned with human emotional expressions. Our study shows the potential for advancing emotional expression in conversational agents, paving the way for more nuanced and meaningful human-computer interactions.

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing and conducting chemical reactions to synthesize new compounds with desired properties and applications. Current approaches, however, often neglect the critical role of multiple molecule graph interaction in understanding chemical reactions, leading to suboptimal performance in synthetic chemistry tasks. This study introduces PRESTO(Progressive Pretraining Enhances Synthetic Chemistry Outcomes), a new framework that bridges the molecule-text modality gap by integrating a comprehensive benchmark of pretraining strategies and dataset configurations. It progressively improves multimodal LLMs through cross-modal alignment and multi-graph understanding. Our extensive experiments demonstrate that PRESTO offers competitive results in downstream synthetic chemistry tasks. The code can be found at https://github.com/IDEA-XL/PRESTO.

Large language models are playing an increasingly significant role in molecular research, yet existing models often generate erroneous information, posing challenges to accurate molecular comprehension. Traditional evaluation metrics for generated content fail to assess a model's accuracy in molecular understanding. To rectify the absence of factual evaluation, we present MoleculeQA, a novel question answering (QA) dataset which possesses 62K QA pairs over 23K molecules. Each QA pair, composed of a manual question, a positive option and three negative options, has consistent semantics with a molecular description from authoritative molecular corpus. MoleculeQA is not only the first benchmark for molecular factual bias evaluation but also the largest QA dataset for molecular research. A comprehensive evaluation on MoleculeQA for existing molecular LLMs exposes their deficiencies in specific areas and pinpoints several particularly crucial factors for molecular understanding., Comment: 19 pages, 8 figures

We introduce Grounded SAM, which uses Grounding DINO as an open-set object detector to combine with the segment anything model (SAM). This integration enables the detection and segmentation of any regions based on arbitrary text inputs and opens a door to connecting various vision models. As shown in Fig.1, a wide range of vision tasks can be achieved by using the versatile Grounded SAM pipeline. For example, an automatic annotation pipeline based solely on input images can be realized by incorporating models such as BLIP and Recognize Anything. Additionally, incorporating Stable-Diffusion allows for controllable image editing, while the integration of OSX facilitates promptable 3D human motion analysis. Grounded SAM also shows superior performance on open-vocabulary benchmarks, achieving 48.7 mean AP on SegInW (Segmentation in the wild) zero-shot benchmark with the combination of Grounding DINO-Base and SAM-Huge models.

In this paper, we present TOSS, which introduces text to the task of novel view synthesis (NVS) from just a single RGB image. While Zero-1-to-3 has demonstrated impressive zero-shot open-set NVS capability, it treats NVS as a pure image-to-image translation problem. This approach suffers from the challengingly under-constrained nature of single-view NVS: the process lacks means of explicit user control and often results in implausible NVS generations. To address this limitation, TOSS uses text as high-level semantic information to constrain the NVS solution space. TOSS fine-tunes text-to-image Stable Diffusion pre-trained on large-scale text-image pairs and introduces modules specifically tailored to image and camera pose conditioning, as well as dedicated training for pose correctness and preservation of fine details. Comprehensive experiments are conducted with results showing that our proposed TOSS outperforms Zero-1-to-3 with more plausible, controllable and multiview-consistent NVS results. We further support these results with comprehensive ablations that underscore the effectiveness and potential of the introduced semantic guidance and architecture design.

This paper presents ChatCounselor, a large language model (LLM) solution designed to provide mental health support. Unlike generic chatbots, ChatCounselor is distinguished by its foundation in real conversations between consulting clients and professional psychologists, enabling it to possess specialized knowledge and counseling skills in the field of psychology. The training dataset, Psych8k, was constructed from 260 in-depth interviews, each spanning an hour. To assess the quality of counseling responses, the counseling Bench was devised. Leveraging GPT-4 and meticulously crafted prompts based on seven metrics of psychological counseling assessment, the model underwent evaluation using a set of real-world counseling questions. Impressively, ChatCounselor surpasses existing open-source models in the counseling Bench and approaches the performance level of ChatGPT, showcasing the remarkable enhancement in model capability attained through high-quality domain-specific data.

Ligand molecule conformation generation is a critical challenge in drug discovery. Deep learning models have been developed to tackle this problem, particularly through the use of generative models in recent years. However, these models often generate conformations that lack meaningful structure and randomness due to the absence of essential side information. Examples of such side information include the chemical and geometric features of the target protein, ligand-target compound interactions, and ligand chemical properties. Without these constraints, the generated conformations may not be suitable for further selection and design of new drugs. To address this limitation, we propose a novel method for generating ligand conformations that leverage side information and incorporate flexible constraints into standard diffusion models. Drawing inspiration from the concept of message passing, we introduce ligand-target massage passing block, a mechanism that facilitates the exchange of information between target nodes and ligand nodes, thereby incorporating target node features. To capture non-covalent interactions, we introduce ligand-target compound inter and intra edges. To further improve the biological relevance of the generated conformations, we train energy models using scalar chemical features. These models guide the progress of the standard Denoising Diffusion Probabilistic Models, resulting in more biologically meaningful conformations. We evaluate the performance of SIDEGEN using the PDBBind-2020 dataset, comparing it against other methods. The results demonstrate improvements in both Aligned RMSD and Ligand RMSD evaluations. Specifically, our model outperforms GeoDiff (trained on PDBBind-2020) by 20% in terms of the median aligned RMSD metric.

The DEtection TRansformer (DETR) algorithm has received considerable attention in the research community and is gradually emerging as a mainstream approach for object detection and other perception tasks. However, the current field lacks a unified and comprehensive benchmark specifically tailored for DETR-based models. To address this issue, we develop a unified, highly modular, and lightweight codebase called detrex, which supports a majority of the mainstream DETR-based instance recognition algorithms, covering various fundamental tasks, including object detection, segmentation, and pose estimation. We conduct extensive experiments under detrex and perform a comprehensive benchmark for DETR-based models. Moreover, we enhance the performance of detection transformers through the refinement of training hyper-parameters, providing strong baselines for supported algorithms.We hope that detrex could offer research communities a standardized and unified platform to evaluate and compare different DETR-based models while fostering a deeper understanding and driving advancements in DETR-based instance recognition. Our code is available at https://github.com/IDEA-Research/detrex. The project is currently being actively developed. We encourage the community to use detrex codebase for further development and contributions., Comment: project link: https://github.com/IDEA-Research/detrex

We present DreamWaltz, a novel framework for generating and animating complex 3D avatars given text guidance and parametric human body prior. While recent methods have shown encouraging results for text-to-3D generation of common objects, creating high-quality and animatable 3D avatars remains challenging. To create high-quality 3D avatars, DreamWaltz proposes 3D-consistent occlusion-aware Score Distillation Sampling (SDS) to optimize implicit neural representations with canonical poses. It provides view-aligned supervision via 3D-aware skeleton conditioning which enables complex avatar generation without artifacts and multiple faces. For animation, our method learns an animatable 3D avatar representation from abundant image priors of diffusion model conditioned on various poses, which could animate complex non-rigged avatars given arbitrary poses without retraining. Extensive evaluations demonstrate that DreamWaltz is an effective and robust approach for creating 3D avatars that can take on complex shapes and appearances as well as novel poses for animation. The proposed framework further enables the creation of complex scenes with diverse compositions, including avatar-avatar, avatar-object and avatar-scene interactions. See https://dreamwaltz3d.github.io/ for more vivid 3D avatar and animation results., Comment: To appear in NeurIPS 2023; Project page: https://dreamwaltz3d.github.io/

Although deep neural networks achieve tremendous success on various classification tasks, the generalization ability drops sheer when training datasets exhibit long-tailed distributions. One of the reasons is that the learned representations (i.e. features) from the imbalanced datasets are less effective than those from balanced datasets. Specifically, the learned representation under class-balanced distribution will present the Neural Collapse (NC) phenomena. NC indicates the features from the same category are close to each other and from different categories are maximally distant, showing an optimal linear separable state of classification. However, the pattern differs on imbalanced datasets and is partially responsible for the reduced performance of the model. In this work, we propose two explicit feature regularization terms to learn high-quality representation for class-imbalanced data. With the proposed regularization, NC phenomena will appear under the class-imbalanced distribution, and the generalization ability can be significantly improved. Our method is easily implemented, highly effective, and can be plugged into most existing methods. The extensive experimental results on widely-used benchmarks show the effectiveness of our method, Comment: accepted by AISTATS 2023

Score-based diffusion models have captured widespread attention and funded fast progress of recent vision generative tasks. In this paper, we focus on diffusion model backbone which has been much neglected before. We systematically explore vision Transformers as diffusion learners for various generative tasks. With our improvements the performance of vanilla ViT-based backbone (IU-ViT) is boosted to be on par with traditional U-Net-based methods. We further provide a hypothesis on the implication of disentangling the generative backbone as an encoder-decoder structure and show proof-of-concept experiments verifying the effectiveness of a stronger encoder for generative tasks with ASymmetriC ENcoder Decoder (ASCEND). Our improvements achieve competitive results on CIFAR-10, CelebA, LSUN, CUB Bird and large-resolution text-to-image tasks. To the best of our knowledge, we are the first to successfully train a single diffusion model on text-to-image task beyond 64x64 resolution. We hope this will motivate people to rethink the modeling choices and the training pipelines for diffusion-based generative models.