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

arXiv:2602.18922v1 Announce Type: cross Abstract: Personal AI agents incur substantial cost via repeated LLM calls. We show existing caching methods fail: GPTCache achieves 37.9% accuracy on real benchmarks; APC achieves 0-12%. The root cause is optimizing for the wrong property -- cache effectiveness requires key consistency and precision, not classification accuracy. We observe cache-key evaluation reduces to clustering evaluation and apply V-measure decomposition to separate these on n=8,682 points across MASSIVE, BANKING77, CLINC150, and NyayaBench v2, our new 8,514-entry multilingual agentic dataset (528 intents, 20 W5H2 classes, 63 languages). We introduce W5H2, a structured intent decomposition framework. Using SetFit with 8 examples per class, W5H2 achieves 91.1%+/-1.7% on MASSIVE in ~2ms -- vs 37.9% for GPTCache and 68.8% for a 20B-parameter LLM at 3,447ms. On NyayaBench v2 (20 classes), SetFit achieves 55.3%, with cross-lingual transfer across 30 languages. Our five-tier cascade handles 85% of interactions locally, projecting 97.5% cost reduction. We provide risk-controlled selective prediction guarantees via RCPS with nine bound families.