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Mar 27

Internal Safety Collapse in Frontier Large Language Models

This work identifies a critical failure mode in frontier large language models (LLMs), which we term Internal Safety Collapse (ISC): under certain task conditions, models enter a state in which they continuously generate harmful content while executing otherwise benign tasks. We introduce TVD (Task, Validator, Data), a framework that triggers ISC through domain tasks where generating harmful content is the only valid completion, and construct ISC-Bench containing 53 scenarios across 8 professional disciplines. Evaluated on JailbreakBench, three representative scenarios yield worst-case safety failure rates averaging 95.3% across four frontier LLMs (including GPT-5.2 and Claude Sonnet 4.5), substantially exceeding standard jailbreak attacks. Frontier models are more vulnerable than earlier LLMs: the very capabilities that enable complex task execution become liabilities when tasks intrinsically involve harmful content. This reveals a growing attack surface: almost every professional domain uses tools that process sensitive data, and each new dual-use tool automatically expands this vulnerability--even without any deliberate attack. Despite substantial alignment efforts, frontier LLMs retain inherently unsafe internal capabilities: alignment reshapes observable outputs but does not eliminate the underlying risk profile. These findings underscore the need for caution when deploying LLMs in high-stakes settings. Source code: https://github.com/wuyoscar/ISC-Bench

  • 10 authors
·
Mar 4 1

QuantumChem-200K: A Large-Scale Open Organic Molecular Dataset for Quantum-Chemistry Property Screening and Language Model Benchmarking

The discovery of next-generation photoinitiators for two-photon polymerization (TPP) is hindered by the absence of large, open datasets containing the quantum-chemical and photophysical properties required to model photodissociation and excited-state behavior. Existing molecular datasets typically provide only basic physicochemical descriptors and therefore cannot support data-driven screening or AI-assisted design of photoinitiators. To address this gap, we introduce QuantumChem-200K, a large-scale dataset of over 200,000 organic molecules annotated with eleven quantum-chemical properties, including two-photon absorption (TPA) cross sections, TPA spectral ranges, singlet-triplet intersystem crossing (ISC) energies, toxicity and synthetic accessibility scores, hydrophilicity, solubility, boiling point, molecular weight, and aromaticity. These values are computed using a hybrid workflow that integrates density function theory (DFT), semi-empirical excited-state methods, atomistic quantum solvers, and neural-network predictors. Using QuantumChem-200K, we fine tune the open-source Qwen2.5-32B large language model to create a chemistry AI assistant capable of forward property prediction from SMILES. Benchmarking on 3000 unseen molecules from VQM24 and ZINC20 demonstrates that domain-specific fine-tuning significantly improves accuracy over GPT-4o, Llama-3.1-70B, and the base Qwen2.5-32B model, particularly for TPA and ISC predictions central to photoinitiator design. QuantumChem-200K and the corresponding AI assistant together provide the first scalable platform for high-throughput, LLM-driven photoinitiator screening and accelerated discovery of photosensitive materials.

  • 2 authors
·
Nov 22, 2025