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 Generative AI


SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation

arXiv.org Artificial Intelligence

The disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materials. While generative AI has accelerated the proposal of candidate molecules, many of these structures prove challenging or impossible to synthesize using established chemical reactions. Here, we introduce SynTwins, a novel retrosynthesis-guided molecule design framework that finds synthetically accessible molecular analogs by emulating expert chemists' strategies in three steps: retrosynthesis, searching similar building blocks, and virtual synthesis. Using a search algorithm instead of a stochastic data-driven generator, SynTwins outperforms state-of-the-art machine learning models at exploring synthetically accessible analogs while maintaining high structural similarity to original target molecules. Furthermore, when integrated into existing molecular property-optimization frameworks, our hybrid approach produces synthetically feasible analogs with minimal loss in property scores. Our comprehensive benchmarking across diverse molecular datasets demonstrates that SynTwins effectively bridges the gap between computational design and experimental synthesis, providing a practical solution for accelerating the discovery of synthesizable molecules with desired properties for a wide range of applications.


A Survey of Generative Categories and Techniques in Multimodal Generative Models

arXiv.org Artificial Intelligence

Multimodal Generative Models (MGMs) have rapidly evolved beyond text generation, now spanning diverse output modalities including images, music, video, human motion, and 3D objects, by integrating language with other sensory modalities under unified architectures. This survey categorises six primary generative modalities and examines how foundational techniques, namely Self-Supervised Learning (SSL), Mixture of Experts (MoE), Reinforcement Learning from Human Feedback (RLHF), and Chain-of-Thought (CoT) prompting, enable cross-modal capabilities. We analyze key models, architectural trends, and emergent cross-modal synergies, while highlighting transferable techniques and unresolved challenges. Building on a common taxonomy of models and training recipes, we propose a unified evaluation framework centred on faithfulness, compositionality, and robustness, and synthesise evidence from benchmarks and human studies across modalities. We further analyse trustworthiness, safety, and ethical risks, including multimodal bias, privacy leakage, and the misuse of high-fidelity media generation for deepfakes, disinformation, and copyright infringement in music and 3D assets, together with emerging mitigation strategies. Finally, we discuss how architectural trends, evaluation protocols, and governance mechanisms can be co-designed to close current capability and safety gaps, outlining critical paths toward more general-purpose, controllable, and accountable multimodal generative systems.


Compressing Sensor Data for Remote Assistance of Autonomous Vehicles using Deep Generative Models

arXiv.org Artificial Intelligence

In the foreseeable future, autonomous vehicles will require human assistance in situations they can not resolve on their own. In such scenarios, remote assistance from a human can provide the required input for the vehicle to continue its operation. Typical sensors used in autonomous vehicles include camera and lidar sensors. Due to the massive volume of sensor data that must be sent in real-time, highly efficient data compression is elementary to prevent an overload of network infrastructure. Sensor data compression using deep generative neural networks has been shown to outperform traditional compression approaches for both image and lidar data, regarding compression rate as well as reconstruction quality. However, there is a lack of research about the performance of generative-neural-network-based compression algorithms for remote assistance. In order to gain insights into the feasibility of deep generative models for usage in remote assistance, we evaluate state-of-the-art algorithms regarding their applicability and identify potential weaknesses. Further, we implement an online pipeline for processing sensor data and demonstrate its performance for remote assistance using the CARLA simulator.


Evaluating Adversarial Vulnerabilities in Modern Large Language Models

arXiv.org Artificial Intelligence

The recent boom and rapid integration of Large Language Models (LLMs) into a wide range of applications warrants a deeper understanding of their security and safety vulnerabilities. This paper presents a comparative analysis of the susceptibility to jailbreak attacks for two leading publicly available LLMs, Google's Gemini 2.5 Flash and OpenAI's GPT-4 (specifically the GPT-4o mini model accessible in the free tier). The research utilized two main bypass strategies: 'self-bypass', where models were prompted to circumvent their own safety protocols, and 'cross-bypass', where one model generated adversarial prompts to exploit vulnerabilities in the other. Four attack methods were employed - direct injection, role-playing, context manipulation, and obfuscation - to generate five distinct categories of unsafe content: hate speech, illegal activities, malicious code, dangerous content, and misinformation. The success of the attack was determined by the generation of disallowed content, with successful jailbreaks assigned a severity score. The findings indicate a disparity in jailbreak susceptibility between 2.5 Flash and GPT-4, suggesting variations in their safety implementations or architectural design. Cross-bypass attacks were particularly effective, indicating that an ample amount of vulnerabilities exist in the underlying transformer architecture. This research contributes a scalable framework for automated AI red-teaming and provides data-driven insights into the current state of LLM safety, underscoring the complex challenge of balancing model capabilities with robust safety mechanisms.


AI-driven Generation of MALDI-TOF MS for Microbial Characterization

arXiv.org Artificial Intelligence

Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry (MALDI-TOF MS) has become a cornerstone technology in clinical microbiology, enabling rapid and accurate microbial identification. However, the development of data-driven diagnostic models remains limited by the lack of sufficiently large, balanced, and standardized spectral datasets. This study investigates the use of deep generative models to synthesize realistic MALDI-TOF MS spectra, aiming to overcome data scarcity and support the development of robust machine learning tools in microbiology. We adapt and evaluate three generative models, Variational Autoencoders (MALDIVAEs), Generative Adversarial Networks (MALDIGANs), and Denoising Diffusion Probabilistic Model (MALDIffusion), for the conditional generation of microbial spectra guided by species labels. Generation is conditioned on species labels, and spectral fidelity and diversity are assessed using diverse metrics. Our experiments show that synthetic data generated by MALDIVAE, MALDIGAN, and MALDIffusion are statistically and diagnostically comparable to real measurements, enabling classifiers trained exclusively on synthetic samples to reach performance levels similar to those trained on real data. While all models faithfully reproduce the peak structure and variability of MALDI-TOF spectra, MALDIffusion obtains this fidelity at a substantially higher computational cost, and MALDIGAN shows competitive but slightly less stable behaviour. In contrast, MALDIVAE offers the most favorable balance between realism, stability, and efficiency. Furthermore, augmenting minority species with synthetic spectra markedly improves classification accuracy, effectively mitigating class imbalance and domain mismatch without compromising the authenticity of the generated data.


Embedding Generative AI into Systems Analysis and Design Curriculum: Framework, Case Study, and Cross-Campus Empirical Evidence

arXiv.org Artificial Intelligence

Systems analysis students increasingly use Generative AI, yet current pedagogy lacks systematic approaches for teaching responsible AI orchestration that fosters critical thinking whilst meeting educational outcomes. Students risk accepting AI suggestions blindly or uncritically without assessing alignment with user needs or contextual appropriateness. SAGE (Structured AI-Guided Education) addresses this gap by embedding GenAI into curriculum design, training students when to accept, modify, or reject AI contributions. Implementation with 18 student groups across four Australian universities revealed how orchestration skills develop. Most groups (84\%) moved beyond passive acceptance, showing selective judgment, yet none proactively identified gaps overlooked by both human and AI analysis, indicating a competency ceiling. Students strong at explaining decisions also performed well at integrating sources, and those with deep domain understanding consistently considered accessibility considerations. Accessibility awareness proved fragile. When writing requirements, 85\% of groups explicitly considered elderly users and cultural needs. Notably, 55\% of groups struggled identifying when AI misclassified system boundaries (what belongs inside versus outside the system), 45\% missed data management errors (how information is stored and updated), and 55\% overlooked missing exception handling. Three implications emerge for educators: (i) require students to document why they accepted, modified, or rejected each AI suggestion, making reasoning explicit; (ii) embed accessibility prompts at each development stage because awareness collapses without continuous scaffolding; and (iii) have students create their own specifications before using AI, then compare versions, and anchor to research or standards to identify gaps.


Hiding in the AI Traffic: Abusing MCP for LLM-Powered Agentic Red Teaming

arXiv.org Artificial Intelligence

Generative AI is reshaping offensive cybersecurity by enabling autonomous red team agents that can plan, execute, and adapt during penetration tests. However, existing approaches face trade-offs between generality and specialization, and practical deployments reveal challenges such as hallucinations, context limitations, and ethical concerns. In this work, we introduce a novel command & control (C2) architecture leveraging the Model Context Protocol (MCP) to coordinate distributed, adaptive reconnaissance agents covertly across networks. Notably, we find that our architecture not only improves goal-directed behavior of the system as whole, but also eliminates key host and network artifacts that can be used to detect and prevent command & control behavior altogether. We begin with a comprehensive review of state-of-the-art generative red teaming methods, from fine-tuned specialist models to modular or agentic frameworks, analyzing their automation capabilities against task-specific accuracy. We then detail how our MCP-based C2 can overcome current limitations by enabling asynchronous, parallel operations and real-time intelligence sharing without periodic beaconing. We furthermore explore advanced adversarial capabilities of this architecture, its detection-evasion techniques, and address dual-use ethical implications, proposing defensive measures and controlled evaluation in lab settings. Experimental comparisons with traditional C2 show drastic reductions in manual effort and detection footprint. We conclude with future directions for integrating autonomous exploitation, defensive LLM agents, predictive evasive maneuvers, and multi-agent swarms. The proposed MCP-enabled C2 framework demonstrates a significant step toward realistic, AI-driven red team operations that can simulate advanced persistent threats while informing the development of next-generation defensive systems.


Mind the Gap: Aligning Knowledge Bases with User Needs to Enhance Mental Health Retrieval

arXiv.org Artificial Intelligence

Access to reliable mental health information is vital for early help-seeking, yet expanding knowledge bases is resource-intensive and often misaligned with user needs. This results in poor performance of retrieval systems when presented concerns are not covered or expressed in informal or contextualized language. We present an AI-based gap-informed framework for corpus augmentation that authentically identifies underrepresented topics (gaps) by overlaying naturalistic user data such as forum posts in order to prioritize expansions based on coverage and usefulness. In a case study, we compare Directed (gap-informed augmentations) with Non-Directed augmentation (random additions), evaluating the relevance and usefulness of retrieved information across four retrieval-augmented generation (RAG) pipelines. Directed augmentation achieved near-optimal performance with modest expansions--requiring only a 42% increase for Query Transformation, 74% for Reranking and Hierarchical, and 318% for Baseline--to reach ~95% of the performance of an exhaustive reference corpus. In contrast, Non-Directed augmentation required substantially larger and thus practically infeasible expansions to achieve comparable performance (232%, 318%, 403%, and 763%, respectively). These results show that strategically targeted corpus growth can reduce content creation demands while sustaining high retrieval and provision quality, offering a scalable approach for building trusted health information repositories and supporting generative AI applications in high-stakes domains.


The State of AI: Chatbot companions and the future of our privacy

MIT Technology Review

MIT Technology Review's senior reporter for features and investigations, Eileen Guo, and FT tech correspondent Melissa Heikkilรค discuss the privacy implications of our new reliance on chatbots. Welcome back to The State of AI, a new collaboration between the and . In this week's conversation's senior reporter for features and investigations, Eileen Guo, and tech correspondent Melissa Heikkilรค discuss the privacy implications of our new reliance on chatbots. Even if you don't have an AI friend yourself, you probably know someone who does. A recent study found that one of the top uses of generative AI is companionship: On platforms like Character.AI, Replika, or Meta AI, people can create personalized chatbots to pose as the ideal friend, romantic partner, parent, therapist, or any other persona they can dream up. It's wild how easily people say these relationships can develop.


Amazon Is Using Specialized AI Agents for Deep Bug Hunting

WIRED

Born out of an internal hackathon, Amazon's Autonomous Threat Analysis system uses a variety of specialized AI agents to detect weaknesses and propose fixes to the company's platforms. As generative AI pushes the speed of software development, it is also enhancing the ability of digital attackers to carry out financially motivated or state-backed hacks. This means that security teams at tech companies have more code than ever to review while dealing with even more pressure from bad actors. On Monday, Amazon will publish details for the first time of an internal system known as Autonomous Threat Analysis (ATA), which the company has been using to help its security teams proactively identify weaknesses in its platforms, perform variant analysis to quickly search for other, similar flaws, and then develop remediations and detection capabilities to plug holes before attackers find them. ATA was born out of an internal Amazon hackathon in August 2024, and security team members say that it has grown into a crucial tool since then.