Guide for Defense (G4D): Dynamic Guidance for Robust and Balanced Defense in Large Language Models

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.

Efficient Antibody Structure Refinement Using Energy-Guided SE(3) Flow Matching

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.

SMILES-Prompting: A Novel Approach to LLM Jailbreak Attacks in Chemical Synthesis

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.

CAPE: A Chinese Dataset for Appraisal-based Emotional Generation using Large Language Models

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.

PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes

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.

MoleculeQA: A Dataset to Evaluate Factual Accuracy in Molecular Comprehension

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.

Grounded SAM: Assembling Open-World Models for Diverse Visual Tasks

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.

InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our novel contribution, InstructMol, a multi-modal LLM, effectively aligns molecular structures with natural language via an instruction-tuning approach, utilizing a two-stage training strategy that adeptly combines limited domain-specific data with molecular and textual information. InstructMol showcases substantial performance improvements in drug discovery-related molecular tasks, surpassing leading LLMs and significantly reducing the gap with specialized models, thereby establishing a robust foundation for a versatile and dependable drug discovery assistant.

TOSS:High-quality Text-guided Novel View Synthesis from a Single Image

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.

ChatCounselor: A Large Language Models for Mental Health Support

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.