#01Nov 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.
#02Nov 5, 2026
cs.CL
Measured Coupling for Parallel Decoding in Diffusion Language Models
Tal Oved, Lior Wolf
Diffusion language models can write many tokens per step, but must choose which tokens are safe to commit together. Mean-field decoding penalizes pairs of positions whose predictions look alike. We replace this proxy with the coupling itself: how much committing one token changes the model's confidence at another. Cheap probes inside the main forward pass measure it, with no training or extra model, and it plugs into the same mean-field rule. On three models and four benchmarks, our method needs far fewer steps than mean-field decoding and is faster in most settings, also with a key-value cache, at an average accuracy cost of 1.1 points. Shuffling the couplings or replacing them with a uniform bonus loses this gain.
#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
StrataFlux: Memory-Hierarchy-Native Low-Bit LLM Inference
Jake Hyun, Ziyu Zhao, Jae-sun Seo and 1 more
Quantization reduces the memory and bandwidth demands of large language model (LLM) inference but can degrade accuracy; offloading higher-precision data can instead stall generation. We introduce StrataFlux, a framework that challenges this tradeoff by recovering accuracy lost to low-bit weight and key-value (KV) cache quantization while retaining quantization's memory and speed advantages. StrataFlux co-designs refinement representation, selection, and delivery to make host RAM and solid-state drives useful sources of additional precision. Its selective precision streaming reduces transfer volume, overlaps delivery with computation, and reuses fetched precision across decoding steps so generation need not wait for every transfer. We evaluate 2-4-bit weights and 2-3-bit KV-cache on dedicated GPUs and unified-memory platforms. For 2-bit Llama-3.1-8B-Instruct weights, StrataFlux reduces WikiText-2 perplexity from 9.46 to 8.40 while maintaining 95.4% of the quantized base's throughput on RTX 5090. With 2-bit weights and KV, StrataFlux raises Qwen3-8B's AIME 2024/2025 accuracy from 11.0% to 47.1% at unchanged GPU memory use. At 128K context, Llama-3.1-8B-Instruct with 3-bit weights and 2-bit KV achieves comparable perplexity and speed to vLLM's 4-bit AWQ weights and 8-bit KV on RTX 5090, using approximately half the GPU memory. These results show that GPU-resident precision need not set the accuracy ceiling, nor offloading-tier latency dictate decoding speed.
#05Nov 5, 2026
cs.LG
XStack: A Benchmark for ML Repo Migration
Linrong Cai, Taiming Lu, Haozhe Chen and 1 more
ML code should run where researchers choose, not where it was first written. Today, machine learning code mainly lives in two ecosystems, PyTorch on NVIDIA GPUs and JAX on Google TPUs. Migrating repositories between them means building and testing across frameworks and hardware. This migration is (1) a practical need, since it unlocks different hardware for researchers, and (2) a natural benchmark: it involves different frameworks and hardware, covers whole repositories, and is long-horizon and challenging. We introduce XStack, a benchmark that evaluates agents on migrating ML repositories between these two ecosystems. Each agent receives a PyTorch repository and a clean TPU machine and must deliver a JAX repository. Its output passes if it meets our grading criteria, based on the source repository's published result, authenticated and calibrated by us. Migration by agents remains unreliable: Claude Opus 5 passes 75%, GPT-5.6-sol 45%, and every other agent at most 40%. XStack is a step toward freeing ML code from its ecosystem. We release XStack to make progress toward reliable migration across frameworks and hardware measurable.