The paper introduces VERDICT, a method for validating optical chemical structure recognition (OCSR) outputs by leveraging agreement among multiple recognizers rather than pixel‑space re‑rendering. On 263 ACS journal images, agreement achieved an AUROC of 0.916, far surpassing the 0.547 AUROC of re‑rendering similarity. VERDICT was applied to PMC Open Access, yielding over 6,000 high‑precision structure labels, and is integrated into SES AI’s Molecular Universe platform for image‑based molecular search.
arXiv:2608. 09100v1 Announce Type: new Abstract: Millions of chemical structures appear in patents and papers only as drawings, and using that information at scale requires reading the drawings.
The study evaluates whether a portfolio of compact, semantically named descriptor blocks can match the performance of a 2048‑dimensional CheMeleon embedding in low‑data molecular assays. Using a fixed 11‑dimensional physicochemical base and greedily adding provenance‑screened blocks, the portfolio achieves a mean test AUC of 0.762 across nine ADME/Tox assays, comparable to CheMeleon’s 0.764 and better than Mordred’s 0.756. The results meet a predeclared pooled parity threshold but not all per‑assay thresholds, and further analysis confirms the competitiveness of the auditable representation while highlighting unresolved assay‑level differences.
The study evaluates the reliability of shared odor descriptor words across four public corpora from Pyrfume, finding substantial disagreement (I² = 80 %) and limited agreement on descriptor application (median tetrachoric = 0.795, κ = 0.413). Only a fraction of the achievable variance in odor perception is captured by current models and descriptor sets, with valence emerging as the primary missing component. Even with extensive model capacity and merged corpora, the gap remains, indicating that valence must be measured directly to improve machine olfaction.
arXiv:2609.00654v1 Announce Type: new Abstract: We describe the SciTrue team's participation in both subtasks of the NTCIR-19 SciClaimEval task~\cite{sciclaimeval}, which asks systems to verify scien...
arXiv:2607. 24848v1 Announce Type: cross Abstract: Pretrained molecular encoders are commonly evaluated through downstream prediction, but predictive accuracy alone does not establish that a learned representation captures reproducible scientific structure, adds information beyond strong conventional baselines, or transfers out of distribution.
arXiv:2607. 27763v1 Announce Type: cross Abstract: We describe the DS@GT submissions to the ImageCLEFmedical Caption 2026 challenge, which continues a long-running benchmark on the ROCOv2 dataset with two tracks: Concept Detection (Task 1), assigning UMLS Concept Unique Identifiers (CUIs) to radiology images, and Caption Prediction (Task 2), generating natural-language captions.
arXiv:2608. 03525v3 Announce Type: replace Abstract: In organic chemistry papers and patents, molecular structures, reaction schemes, and experimental conditions are often presented as molecular structure depictions, reaction diagrams, and complex tables or figures.
arXiv:2607. 17417v1 Announce Type: new Abstract: Large language models confabulate chemical objects (molecular formulas, space groups, formation energies) in fluent reasoning traces, concentrated on long-tail entities where confidence is least trustworthy.
We describe the DS@GT submissions to the ImageCLEFmedical Caption 2026 challenge, which continues a long-running benchmark on the ROCOv2 dataset with two tracks: Concept Detection (Task 1), assigning UMLS Concept Unique Identifiers (CUIs) to radiology images, and Caption Prediction (Task 2), generating natural-language captions. For Task 1, our primary submission was a three-way late-fusion ensemble of ConvNeXt-V2, BiomedCLIP ViT-B/16, and DenseNet-169 with a regularized ''Honest Threshold Tuning'' procedure designed to avoid validation overfitting on rare concepts; this submission ranked first on the official submission with a primary $F_1$ of $0.
arXiv:2607. 10729v2 Announce Type: replace Abstract: Molecular property models are commonly evaluated by holding out Bemis-Murcko scaffolds, yet a scaffold identifier is only one notion of chemical unfamiliarity.
arXiv:2608. 05670v1 Announce Type: new Abstract: A model's agreement across perturbed inputs is used both as a label-free reliability signal and as a self-training target, on the premise that agreement tracks correctness.
MedFabric is a new benchmark for detecting word‑level medical fabrications, comprising 646 fabricated statements each paired with a ground‑truth passage that shares the same LLM authorship and nearly identical wording. The study shows that current detectors perform poorly—expert clinicians achieve only 53.3% macro‑F1 and no detector family surpasses 60% without gold evidence—highlighting that detection hinges on evidence correctness rather than subtlety of fabrication. The authors demonstrate that a retrieval‑confidence gate can substantially improve performance, raising macro‑F1 from 61% to 74%.