Mian Xu | Search arXiv

arXiv2026

Thermodynamics-Informed Learning Captures Hierarchical Hydrogen-Bond Networks in Deep Eutectic Solvents

Deep eutectic solvents (DESs) offer a tunable platform for lignocellulose refining, but their solvation behavior depends on multicomponent hydrogen-bond networks rather than individual constituent properties. We develop TiNN, a thermodynamics-informed neural network that hierarchically represents HBA-HBD association and solute accommodation through a learned free-energy pathway. Trained on 938 records, TiNN achieves a test-set $R^2$ of 0.917 and generalizes to new HBA-HBD combinations and sparse conditions. Ablation identifies solute-specific stabilization as the largest contributor to prediction accuracy, while the importance of hydrogen-bond compatibility depends on the dissolution mechanism. Experimental measurements of glucose, xylan, and Kraft lignin in acidic, basic, and neutral DESs show that TiNN reduces the geometric mean solubility error from more than 23-fold with COSMO-RS to approximately 1.5-fold. Without training on fractionation data, TiNN also distinguishes DES formulations with high and low lignin and hemicellulose removal from corn stover. These results support chemically grounded solvent screening for lignocellulose fractionation.

cs.LG↗

arXiv2026

Bayesian Emulation of Multi-fidelity Earth System Modelling Using Hierarchical Gaussian Processes

Multi-fidelity Earth system models provide simulations at different levels of complexity and computational cost, but exhaustive exploration of the parameter space at the highest fidelity is often prohibitively expensive. Multi-fidelity emulators can reduce this burden by combining abundant lower-fidelity simulations with limited high-fidelity evaluations. We compare four Gaussian-process-based multi-fidelity approaches: the Kennedy--O'Hagan autoregressive model (K&O), hierarchical kriging (HK), Bayesian hierarchical emulation for multi-level models (BayHEm), and multi-fidelity deep Gaussian processes (MF-DGP). We evaluate the methods using two contrasting applications: a three-fidelity tsunami simulator and a two-fidelity implementation of the Joint UK Land Environment Simulator (JULES). Performance is assessed using leave-one-out predictive accuracy, uncertainty representation, design requirements, and computational characteristics. In the tsunami application, BayHEm gives the lowest normalised root mean square error (NRMSE = 0.031) and highest SCORE (3.025), while MF-DGP performs worse than the single-fidelity baseline when only 10 high-fidelity simulations are available. In the JULES application, MF-DGP gives the lowest NRMSE (0.079) and highest SCORE (3.032), with all 30 held-out high-fidelity observations lying within their nominal 95\% predictive intervals. These contrasting results show that no single multi-fidelity emulator is uniformly superior. Instead, method choice should reflect the complexity of the inter-fidelity relationship, the amount of high-fidelity information available, and the importance placed on predictive accuracy and uncertainty quantification.

stat.AP↗