#01Nov 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.
#02Nov 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.
#03Nov 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.
#04Nov 5, 2026
cs.AI
The Gold Rush in AI4Math, II: What are signatures of AI-assisted Proofs?
Yuanchuan Guo, Jiashun Jin, Zheng Tracy Ke and 1 more
The growing use of AI in mathematics raises a question: can we detect AI involvement in proofs, separately from AI assistance with writing? Historical arXiv papers, recent papers disclosing substantive AI use, and manuscripts released by OpenAI provide a rich empirical basis for studying this question. However, several challenges remain: lack of matched case-control pairs; potential incompleteness of disclosure; and lack of ready-to-use features designed to capture signals of AI involvement in proofs. To address these challenges, we construct five cohorts comprising 8,281 papers by combining existing manuscripts with those we produced using generative AI. These cohorts span different levels of AI involvement and include matched pairs of papers addressing the same research problems. We then introduce ProofTrace, a framework that represents each paper as a graph of immediate proof support (GIPS) and extracts interpretable features of mathematical organization. Our study yields three discoveries. First, principal-component projections of our features reveal a qualitative gradient of AI involvement, where AI-reworded papers remain close to human papers, the two AI-generated cohorts depart in broadly shared directions, and papers disclosing substantive AI use occupy intermediate positions which shifts toward AI-generated cohorts over time. Second, we identify recurring signatures of AI-generated proofs, such as fewer externally cited results, greater reliance on intermediate conclusions, and altered graph connectivity; many of these signatures persist under controls for research field, manuscript length, or graph size. Finally, in a separate detection experiment, ProofTrace distinguishes human-written papers from those disclosing substantive AI use. Its performance remains stable under AI rewording, whereas the performance of state-of-the-art text-based detectors declines sharply.
#05Nov 5, 2026
cs.LG
Data-driven discovery of intrinsic Lie point symmetries of differential equation systems
Ilker Gurcan, Kadir Ustun, Ramazan Gokberk Cinbis
Discovering continuous symmetries directly from differential-equation data can reveal geometric structure for model reduction and scientific machine learning without symbolic determining equations or a closed-form representation of the governing system. We formulate intrinsic Lie point-symmetry discovery as an operator-theoretic problem on sampled jet-space data. Admissible generators are identified from a sampled determining operator and separated from redundant, solution-dependent, and geometrically trivial directions. The framework combines prolongation, sequential subspace restrictions, and a fixed nonlinear dictionary linear in trainable coefficients. A rank-stabilization preflight test diagnoses systems whose represented intrinsic symmetry algebra does not stabilize under dictionary refinement. On a controlled differential-equation benchmark with an analytically known 11-dimensional represented intrinsic symmetry algebra, the method recovers the complete represented generator set, reproduces its Lie-bracket structure to numerical precision, and approximates a known generator beyond the training domain. Here we show that explicit intrinsic continuous-symmetry generators can be recovered from data obtained from exact or approximate differential systems.