#01Nov 5, 2026
cs.CV
Do You Miss the Nights We Spent Crafting Figures? Rethinking Teaser and Framework Figures in the Age of Generative AI
Xiaoqi Zhao, Youwei Pang, Kailai Zhou
Scientific figures give research ideas a visual form through choices of abstraction, composition, and emphasis. Generative AI offers new ways to realize these choices, raising questions about explanatory clarity and purposeful visual expression. We examine these questions through a visual retrospective of 371 motivation and framework figures from 200 papers. The corpus comprises a quota-based main sample of 160 papers spanning four temporal periods and a separate purposive style-contrast sample of 40 papers. A single multimodal judge evaluates six dimensions of communication and design, with three repeated judgments per figure. We attempt source-constrained revisions of all 371 figures, of which 369 pass the recorded fidelity checks. Original-figure ratings show no uniform decline across periods. Revisions increase mean clarity ratings by 0.428 points and decrease aesthetic coherence ratings by 0.111 points on a five-point scale. Gains in the six-dimension average are larger for main-sample motivation figures than for frameworks. Case analyses show that added explanation can clarify comparisons while leaving typographic hierarchy and visual economy unresolved. These model-based findings support researcher-led design, with AI assisting exploration and authors retaining responsibility for explanatory purpose, composition, and scientific relationships. The accompanying atlas and evaluation records are available at https://ntu-ai4x.github.io/Rethinking_Figures/index_en.html.
#02Nov 5, 2026
cs.LG
On the limitations of molecular representations
Acer Blake, Fergus Imrie, Charlotte M. Deane
Molecular representations such as fingerprints and learned embeddings play a central role in cheminformatics and small-molecule machine learning. They serve as the primary input for a diverse array of tasks, including clustering, dataset splitting, and virtual screening, yet their evaluation is often limited to downstream model performance on narrow benchmark tasks. We carried out a systematic investigation of the quality of molecular representations, finding that none of the state-of-the-art molecular embedding models capture graph structure, 3D shape, or ADMET endpoint similarity better than fingerprints or physicochemical descriptors. However, classical fingerprints also revealed their own material limitations. For example, we show that depending on the representation, between 225M and $\sim$4B molecules have non-unique representations in the 10.8B Enamine REAL database, with implications for virtual screening. Our findings provide an insight into the current limitations of molecular representations, outlining future research directions for the development of more robust encodings of small molecules.
#03Nov 5, 2026
cs.CL
Label-Wording Augmentation in a Typed-Decision Encoder: Gains on Unfamiliar Words, Not on Abbreviations or Codes
Vladimir Beskorovainyi
Typed-decision models score options that the caller supplies at request time, so their accuracy depends on label wording that the model's developer does not control. We compare two releases of a 307M-parameter multilingual cross-encoder, Ru-Jev, trained on thirteen Russian-language tasks; the later release adds an augmentation that presents labels in several surface forms. Holding questions fixed and varying only how eighteen routing labels are worded, we evaluate ten label vocabularies, produced by three separate processes and checked for overlap with the training data, with five candidates per question and, for eight of them, also with eighteen. On held-out vocabularies made of ordinary or borrowed words (English-derived jargon, office slang, department names), the augmented release is more accurate in every setting, by up to 0.24. Eleven of these fourteen gains survive a Holm correction (slang with eighteen candidates and descriptive sentences with five do not), and for jargon on all labels the label-level interval excludes zero in both settings. On abbreviations and opaque codes it gives no usable gain: on abbreviations it is not better, and worse on the clean slice, and on opaque codes both releases stay at or below chance once labels related to training options are removed. In most cells where accuracy rises, the risk-coverage area falls, but with eighteen candidates confident errors rise on jargon and slang. On two datasets neither release saw, accuracy moves by -8.4 and +5.6 points. We also report four evaluation hazards from comparing the two releases.
#04Nov 5, 2026
cs.LG
Conformal Prediction for Time-Dependent PDEs
Joshua Stiller, Annika Schneider, Eyke Hüllermeier
Uncertainty quantification is crucial in scientific machine learning, where models inform safety-critical tasks such as flood forecasting, financial risk management, and thermal control in machines. Conformal prediction provides distribution-free coverage guarantees, but in time-dependent settings common to physics and engineering, these guarantees can break down, leading to systematic undercoverage. We study this problem in the context of surrogate models for time-dependent physical systems described by partial differential equations. We prove that in a function space setting, distributions at arbitrarily close times can be mutually singular, making exact coverage guarantees impossible. We further show that in discretized settings, the total variation distance between distributions often saturates exponentially fast with the grid resolution, mandating restrictions on the spatial discretization to ensure coverage. Finally, for certain settings, we show how to use principled weighted conformal prediction to obtain finite-sample coverage guarantees over growing time horizons.
#05Nov 5, 2026
cs.CL
MedGraph: Maintaining Patient State with Graph Memory for Long-Term Medical Dialogue
Donghua Zhang, Zizheng Wang, Ze Dong and 2 more
LLM-based medical assistants that follow a patient across visits need a memory that keeps the patient's clinical state correct as it changes. We examine the errors of five memory systems on longitudinal medical dialogue and find three recurring causes: the retrieved evidence gives an outdated state, includes another person's health facts, or lacks a safety fact the answer depends on. We present MedGraph, a graph memory built for these three cases. Construction extracts dated facts from each session, attributes each fact to the person it describes, and links medication, diagnosis, and measurement records into chains that keep earlier states. Retrieval ranks the patient's chains as units, reads each chain at the time the question asks about, and adds the original dialogue text; a patient profile lists every recorded safety fact with every question. On MedMemoryBench, MedGraph has the highest overall accuracy with both a GPT and a Qwen backbone, 10.5 and 10.4 points above the strongest of five baselines, with efficient memory construction and answering in the GPT setting.