arXiv:2603.22816v1 Announce Type: cross Abstract: Language models increasingly "show their work" by writing step-by-step reasoning before answering. But are these reasoning steps genuinely used, or decorative narratives generated after the model has already decided? Consider: a medical AI writes "The patient's eosinophilia and livedo reticularis following catheterization suggest cholesterol embolization syndrome. Answer: B." If we remove the eosinophilia observation, does the diagnosis change? For most frontier models, the answer is no - the step was decorative. We introduce step-level evaluation: remove one reasoning sentence at a time and check whether the answer changes. This simple test requires only API access -- no model weights -- and costs approximately $1-2 per model per task. Testing 10 frontier models (GPT-5.4, Claude Opus, DeepSeek-V3.2, MiniMax-M2.5, Kimi-K2.5, and others) across sentiment, mathematics, topic classification, and medical QA (N=376-500 each), the majority produce decorative reasoning: removing any step changes the answer less than 17% of the time, while any single step alone recovers the answer. This holds even on math, where smaller models (0.8-8B) show genuine step dependence (55% necessity). Two models break the pattern: MiniMax-M2.5 on sentiment (37% necessity) and Kimi-K2.5 on topic classification (39%) - but both shortcut other tasks. Faithfulness is model-specific and task-specific. We also discover "output rigidity": on the same medical questions, Claude Opus writes 11 diagnostic steps while GPT-OSS-120B outputs a single token. Mechanistic analysis (attention patterns) confirms that CoT attention drops more in late layers for decorative tasks (33%) than faithful ones (20%). Implications: step-by-step explanations from frontier models are largely decorative, per-model per-domain evaluation is essential, and training objectives - not scale - determine whether reasoning is genuine.

arXiv:2603.12349v1 Announce Type: cross Abstract: Scientific discovery increasingly relies on AI systems to select candidates for expensive experimental validation, yet no principled, budget-aware evaluation framework exists for comparing selection strategies -- a gap intensified by large language models (LLMs), which generate plausible scientific proposals without reliable downstream evaluation. We introduce the Budget-Sensitive Discovery Score (BSDS), a formally verified metric -- 20 theorems machine-checked by the Lean 4 proof assistant -- that jointly penalizes false discoveries (lambda-weighted FDR) and excessive abstention (gamma-weighted coverage gap) at each budget level. Its budget-averaged form, the Discovery Quality Score (DQS), provides a single summary statistic that no proposer can inflate by performing well at a cherry-picked budget. As a case study, we apply BSDS/DQS to: do LLMs add marginal value to an existing ML pipeline for drug discovery candidate selection? We evaluate 39 proposers -- 11 mechanistic variants, 14 zero-shot LLM configurations, and 14 few-shot LLM configurations -- using SMILES representations on MoleculeNet HIV (41,127 compounds, 3.5% active, 1,000 bootstrap replicates) under both random and scaffold splits. Three findings emerge. First, the simple RF-based Greedy-ML proposer achieves the best DQS (-0.046), outperforming all MLP variants and LLM configurations. Second, no LLM surpasses the Greedy-ML baseline under zero-shot or few-shot evaluation on HIV or Tox21, establishing that LLMs provide no marginal value over an existing trained classifier. Third, the proposer hierarchy generalizes across five MoleculeNet benchmarks spanning 0.18%-46.2% prevalence, a non-drug AV safety domain, and a 9x7 grid of penalty parameters (tau >= 0.636, mean tau = 0.863). The framework applies to any setting where candidates are selected under budget constraints and asymmetric error costs.

arXiv:2603.12183v2 Announce Type: replace-cross Abstract: Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory (DFT)-stable materials (recall 0.07) on a 25,000-material benchmark. Proof-Carrying Materials (PCM) closes this gap through three stages: adversarial falsification across compositional space, bootstrap envelope refinement with 95% confidence intervals, and Lean 4 formal certification. Auditing CHGNet, TensorNet and MACE reveals architecture-specific blind spots with near-zero pairwise error correlations (r