#01Nov 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five memory systems on longitudinal medical dialogue and find three recurring causes: the retrieved evidence gives an outdated state, includes another person's health facts, or lacks a safety fact the answer depends on.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.
#02Nov 5, 2026
cs.LG
Adversarial Training with Large Step Sizes: Implicit Bias, Optimization, and Sharpness
Yi Feng, Andrea Paudice
Adversarial Training (AT) is an important method for improving model robustness. We study the dynamics of deterministic Gradient Descent (GD) in AT. Most existing works in this direction focus on the small or vanishing step sizes regime, where GD resembles a continuous-time flow. However, such step sizes can make training inefficient and are rarely used in practice. In this paper, we study the AT dynamics of GD with large constant step sizes. We first study GD in adversarial linear logistic regression, focusing on two aspects: where the model parameters converge (implicit bias) and how quickly the losses decrease (optimization). We then turn to neural networks training and study how the sharpness of losses evolve during AT. Our results advance the understanding of the behaviors of GD with large step sizes in AT and highlight three key differences from its behavior in Standard Training (ST): (i) the implicit bias gap between AT and ST, previously established only for small step sizes, persists for arbitrarily large constant step sizes, (ii) different from ST, there is no uniform rate of convergence for the optimization error in AT, and (iii) sharpness can exhibit two-stage dynamics that differ from the Edge-of-Stability behavior observed in ST.
#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.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.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.