#01Nov 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.
#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
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.
#04Nov 5, 2026
cs.CV
4D Point Splatting for mmWave Radar Micro-Doppler Differentiable Rendering
Adnan Armouti, Guanyue Qian, Rajalakshmi Nandakumar
Millimeter-wave radar resolves the micrometer displacements of a moving body as micro-Doppler, enabling gait, gesture, activity, pose and vital-sign sensing. Each task relies on a downstream model trained on real data, yet radar datasets lag orders of magnitude behind vision and language. Brute-force collection will not close that gap, and existing synthesis methods (forward-only simulators, learned generators and static-scene inverse renderers) cannot fit a real capture of a moving body, leaving a sim2real gap. We present 4D Point Splatting (4DPS), a physics-based differentiable renderer that fits an explicit moving scene to a real capture. Using the synchronized camera to initialize the room and body, we represent the scene as oriented points carrying material, normal and velocity, and splat each point into range and Doppler bins. Our output is the raw complex return a real radar records, so we apply the same signal processing on the rendered data to obtain any representation for training any SOTA downstream model. We fit 235 sequences on HuPR and 100 on RT-Pose, two datasets with different radars. Our reconstructions set the state of the art, with median correlations of 0.940 and 0.830 on range-azimuth, 0.829 and 0.695 on range-Doppler, and 0.988 and 0.966 on micro-Doppler. Our renders also set the state of the art in downstream sim2real gap. On RT-Pose, a pose model trained on them reaches 21.9 cm MPJPE on real data, against 16.7 cm for real training and 127.6 cm for the RF-Genesis baseline, where both the rendered- and real-trained models learn nearly the same features. Our custom CUDA kernels fit a sequence in 5.7 minutes on HuPR and 12.9 on RT-Pose on one H100, making dataset-scale inverse rendering of mmWave radar possible for the first time. This work can enable synthetic data generation for any human-centered downstream task and model, and scene editing for data augmentation.
#05Nov 5, 2026
cs.LG
User Embeddings are Superpositions of Interpretable Behavioral Modes
Jonathan Kozaczuk, Zheng Dong, Noyan Evirgen and 7 more
User embeddings are central components of modern recommendation, personalization, and behavioral modeling systems. Though these embeddings can compactly encode rich behavioral information, they are inherently dense and opaque, limiting interpretability. To address this gap, we argue that user embeddings can be understood as sparse superpositions of interpretable behavioral modes. This structure is directly predicted by generative models of user behavior for linear embeddings and extends approximately to deep-learning representations by the superposition hypothesis. Superimposed modes can naturally be recovered by sparse dictionary learning methods, such as sparse autoencoders (SAEs), and recovered modes can be automatically named and queried in natural language. We validate mode recovery against known ground truth on synthetic data, where SAEs recover modes better than classical sparse baselines, including on transformer-encoded embeddings. We then apply the method to classical and transformer-based user embeddings from two real-world datasets. We also show how the corresponding natural-language labels enable zero-shot audience retrieval and characterization over embeddings never trained on text. The framework is post-hoc and model-agnostic, requiring no modification to the upstream embedding system.