arXiv subjects

Karim K. Ben Hicham

Publications and source records attributed to Karim K. Ben Hicham.

3 recordsLinked to original sources

arXiv2026

Systematic Evaluation of TabPFN-TS and Chronos-2 for Zero-Shot Heat Load Forecasting in District Heating Networks

District heating energy hubs require reliable heat load forecasts for efficient operational scheduling. Forecasting models trained on historical data may require retraining as networks evolve. Zero-shot time-series foundation models and in-context forecasting therefore offer a promising alternative: they can adapt at inference time from recent observations rather than by repeated retraining. This study systematically evaluates TabPFN-TS and Chronos-2 for probabilistic heat load forecasting in two German district heating networks and compares them with trained baselines. We assess whether TabPFN-TS, whose underlying model is pretrained entirely on synthetic tabular rather than time-series data, can capture complex district heating dynamics. We analyze covariate choice, context length, temporal resolution, and forecast horizon on selected operating weeks, evaluate the selected configuration over the full year, and assess cross-network transfer. The principal benchmark assumes perfect weather forecasts; a separate sensitivity analysis uses retrospective weather predictions. Hourly 24-hour forecasting with a 12-week rolling context and ambient temperature provides a parsimonious configuration; longer context windows do not improve accuracy. Both TSFMs outperform all trained baselines in deterministic accuracy in the full-year benchmarks. Chronos-2 achieves the best deterministic scores, with TabPFN-TS remaining close: their CVRMSE values on the main data set are 12.48% and 13.07%, respectively. Chronos-2 also achieves lower continuous ranked probability scores in both networks, with TabPFN-TS remaining close. a TSFM-based Multi-Resolution Residual-Correction Forecaster combines an hourly base forecast with short-term high-resolution corrections. Relative to direct high-resolution forecasting, it generally reduces errors in total heat demand over 12-hour periods and recorded prediction times.

cs.LG↗

arXiv2026

Differentiable Thermodynamic Phase-Equilibria for Machine Learning

Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance for activity-coefficient modeling. However, extending such approaches to equilibrium data arising from an extremum principle, such as liquid-liquid equilibria, remains difficult. Here we present DISCOMAX, a differentiable algorithm for phase-equilibrium calculation that guarantees thermodynamic consistency at both training and inference, only subject to a user-specified discretization. The method combines discrete enumeration of feasible phase states with masked softmax aggregation in the backward pass, with the propagation of the true equilibrium state in the forward pass, using a straight-through gradient estimator to enable physics-consistent end-to-end learning of neural \gls{gE}-models. We show that this approach bears analogy to statistical thermodynamics, and we evaluate it on binary liquid-liquid equilibrium data where it outperforms existing surrogate-based methods, while offering a general framework for learning from different kinds of equilibrium data.

cs.LG↗

arXiv2026

Tabular foundation models for in-context prediction of molecular properties

Accurate molecular property prediction is central to drug discovery, catalysis, and process design, yet real-world applications are often limited by small datasets. Molecular foundation models provide a promising direction by learning transferable molecular representations; however, they typically involve task-specific fine-tuning, require machine learning expertise, and often fail to outperform classical baselines. Tabular foundation models (TFMs) offer a fundamentally different paradigm: they perform predictions through in-context learning, enabling inference without task-specific training. Here, we evaluate TFMs in the low- to medium-data regime across both standardized pharmaceutical benchmarks and chemical engineering datasets. We evaluate both frozen molecular foundation model representations, as well as classical descriptors and fingerprints. Across the benchmarks, the approach shows excellent predictive performance while reducing computational cost, compared to fine-tuning, with these advantages also transferring to practical engineering data settings. In particular, combining TFMs with CheMeleon embeddings yields up to 100\% win rates on 30 MoleculeACE tasks, while compact RDKit2d and Mordred descriptors provide strong descriptor-based alternatives. Molecular representation emerges as a key determinant in TFM performance, with molecular foundation model embeddings and 2D descriptor sets both providing substantial gains over classic molecular fingerprints on many tasks. These results suggest that in-context learning with TFMs provides a highly accurate and cost-efficient alternative for property prediction in practical applications.

cs.LG↗