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Jul 29

GenMol: A Drug Discovery Generalist with Discrete Diffusion

Drug discovery is a complex process that involves multiple scenarios and stages, such as fragment-constrained molecule generation, hit generation and lead optimization. However, existing molecular generative models can only tackle one or two of these scenarios and lack the flexibility to address various aspects of the drug discovery pipeline. In this paper, we present Generalist Molecular generative model (GenMol), a versatile framework that addresses these limitations by applying discrete diffusion to the Sequential Attachment-based Fragment Embedding (SAFE) molecular representation. GenMol generates SAFE sequences through non-autoregressive bidirectional parallel decoding, thereby allowing utilization of a molecular context that does not rely on the specific token ordering and enhanced computational efficiency. Moreover, under the discrete diffusion framework, we introduce fragment remasking, a strategy that optimizes molecules by replacing fragments with masked tokens and regenerating them, enabling effective exploration of chemical space. GenMol significantly outperforms the previous GPT-based model trained on SAFE representations in de novo generation and fragment-constrained generation, and achieves state-of-the-art performance in goal-directed hit generation and lead optimization. These experimental results demonstrate that GenMol can tackle a wide range of drug discovery tasks, providing a unified and versatile approach for molecular design.

SafeScientist: Toward Risk-Aware Scientific Discoveries by LLM Agents

Recent advancements in large language model (LLM) agents have significantly accelerated scientific discovery automation, yet concurrently raised critical ethical and safety concerns. To systematically address these challenges, we introduce SafeScientist, an innovative AI scientist framework explicitly designed to enhance safety and ethical responsibility in AI-driven scientific exploration. SafeScientist proactively refuses ethically inappropriate or high-risk tasks and rigorously emphasizes safety throughout the research process. To achieve comprehensive safety oversight, we integrate multiple defensive mechanisms, including prompt monitoring, agent-collaboration monitoring, tool-use monitoring, and an ethical reviewer component. Complementing SafeScientist, we propose SciSafetyBench, a novel benchmark specifically designed to evaluate AI safety in scientific contexts, comprising 240 high-risk scientific tasks across 6 domains, alongside 30 specially designed scientific tools and 120 tool-related risk tasks. Extensive experiments demonstrate that SafeScientist significantly improves safety performance by 35\% compared to traditional AI scientist frameworks, without compromising scientific output quality. Additionally, we rigorously validate the robustness of our safety pipeline against diverse adversarial attack methods, further confirming the effectiveness of our integrated approach. The code and data will be available at https://github.com/ulab-uiuc/SafeScientist. red{Warning: this paper contains example data that may be offensive or harmful.}

On the Trustworthiness of Generative Foundation Models: Guideline, Assessment, and Perspective

Generative Foundation Models (GenFMs) have emerged as transformative tools. However, their widespread adoption raises critical concerns regarding trustworthiness across dimensions. This paper presents a comprehensive framework to address these challenges through three key contributions. First, we systematically review global AI governance laws and policies from governments and regulatory bodies, as well as industry practices and standards. Based on this analysis, we propose a set of guiding principles for GenFMs, developed through extensive multidisciplinary collaboration that integrates technical, ethical, legal, and societal perspectives. Second, we introduce TrustGen, the first dynamic benchmarking platform designed to evaluate trustworthiness across multiple dimensions and model types, including text-to-image, large language, and vision-language models. TrustGen leverages modular components--metadata curation, test case generation, and contextual variation--to enable adaptive and iterative assessments, overcoming the limitations of static evaluation methods. Using TrustGen, we reveal significant progress in trustworthiness while identifying persistent challenges. Finally, we provide an in-depth discussion of the challenges and future directions for trustworthy GenFMs, which reveals the complex, evolving nature of trustworthiness, highlighting the nuanced trade-offs between utility and trustworthiness, and consideration for various downstream applications, identifying persistent challenges and providing a strategic roadmap for future research. This work establishes a holistic framework for advancing trustworthiness in GenAI, paving the way for safer and more responsible integration of GenFMs into critical applications. To facilitate advancement in the community, we release the toolkit for dynamic evaluation.

Identifying the Risks of LM Agents with an LM-Emulated Sandbox

Recent advances in Language Model (LM) agents and tool use, exemplified by applications like ChatGPT Plugins, enable a rich set of capabilities but also amplify potential risks - such as leaking private data or causing financial losses. Identifying these risks is labor-intensive, necessitating implementing the tools, manually setting up the environment for each test scenario, and finding risky cases. As tools and agents become more complex, the high cost of testing these agents will make it increasingly difficult to find high-stakes, long-tailed risks. To address these challenges, we introduce ToolEmu: a framework that uses an LM to emulate tool execution and enables the testing of LM agents against a diverse range of tools and scenarios, without manual instantiation. Alongside the emulator, we develop an LM-based automatic safety evaluator that examines agent failures and quantifies associated risks. We test both the tool emulator and evaluator through human evaluation and find that 68.8% of failures identified with ToolEmu would be valid real-world agent failures. Using our curated initial benchmark consisting of 36 high-stakes tools and 144 test cases, we provide a quantitative risk analysis of current LM agents and identify numerous failures with potentially severe outcomes. Notably, even the safest LM agent exhibits such failures 23.9% of the time according to our evaluator, underscoring the need to develop safer LM agents for real-world deployment.

Aegis2.0: A Diverse AI Safety Dataset and Risks Taxonomy for Alignment of LLM Guardrails

As Large Language Models (LLMs) and generative AI become increasingly widespread, concerns about content safety have grown in parallel. Currently, there is a clear lack of high-quality, human-annotated datasets that address the full spectrum of LLM-related safety risks and are usable for commercial applications. To bridge this gap, we propose a comprehensive and adaptable taxonomy for categorizing safety risks, structured into 12 top-level hazard categories with an extension to 9 fine-grained subcategories. This taxonomy is designed to meet the diverse requirements of downstream users, offering more granular and flexible tools for managing various risk types. Using a hybrid data generation pipeline that combines human annotations with a multi-LLM "jury" system to assess the safety of responses, we obtain Aegis 2.0, a carefully curated collection of 34,248 samples of human-LLM interactions, annotated according to our proposed taxonomy. To validate its effectiveness, we demonstrate that several lightweight models, trained using parameter-efficient techniques on Aegis 2.0, achieve performance competitive with leading safety models fully fine-tuned on much larger, non-commercial datasets. In addition, we introduce a novel training blend that combines safety with topic following data.This approach enhances the adaptability of guard models, enabling them to generalize to new risk categories defined during inference. We plan to open-source Aegis 2.0 data and models to the research community to aid in the safety guardrailing of LLMs.

SafeDecoding: Defending against Jailbreak Attacks via Safety-Aware Decoding

As large language models (LLMs) become increasingly integrated into real-world applications such as code generation and chatbot assistance, extensive efforts have been made to align LLM behavior with human values, including safety. Jailbreak attacks, aiming to provoke unintended and unsafe behaviors from LLMs, remain a significant/leading LLM safety threat. In this paper, we aim to defend LLMs against jailbreak attacks by introducing SafeDecoding, a safety-aware decoding strategy for LLMs to generate helpful and harmless responses to user queries. Our insight in developing SafeDecoding is based on the observation that, even though probabilities of tokens representing harmful contents outweigh those representing harmless responses, safety disclaimers still appear among the top tokens after sorting tokens by probability in descending order. This allows us to mitigate jailbreak attacks by identifying safety disclaimers and amplifying their token probabilities, while simultaneously attenuating the probabilities of token sequences that are aligned with the objectives of jailbreak attacks. We perform extensive experiments on five LLMs using six state-of-the-art jailbreak attacks and four benchmark datasets. Our results show that SafeDecoding significantly reduces the attack success rate and harmfulness of jailbreak attacks without compromising the helpfulness of responses to benign user queries. SafeDecoding outperforms six defense methods.