#01Nov 4, 2026
cond-mat.mtrl-sci
Evolutionary Design of Interpretable Spatial Descriptors for Structure-Property Relationship Discovery
Aditya Raghavan, Sergei V Kalinin
Structure property prediction is a classical task in machine learning, ranging from molecular activity and materials properties to local functional responses measured in microscopy. For image-based regression, two choices define the information available to the predictor: the size of the image neighborhood and the spatial resolution retained within it. A small neighborhood can omit relevant surrounding structure, whereas a large, finely sampled neighborhood can introduce redundant or irrelevant information. Here, we develop a framework for constructing spatial descriptors for prediction of local spectra and hysteresis loops. We benchmark regression models, use SHAP maps to examine their spatial attribution, and explore the effect of the patch size and compression to establish the relationship between predictive accuracy and descriptor dimensionality. We then use a genetic algorithm to optimize spatial partitions and the assignment of mean, minimum, and maximum pooling operations. Each retained region contributes an explicit measurement of the image, allowing the search to balance prediction error against the number of descriptor values. Cartesian and polar constructions provide complementary ways to organize this information. The resulting descriptors make it possible to examine where spatial detail is needed, where regional summaries are sufficient, and how these choices depend on the predictor and the measured response. The same approach can be used for molecules and solids once the genetic algorithm rules for these are established.
#02Nov 4, 2026
cs.RO
ConDR: Conservative Reachability through Neural Hamilton-Jacobi Subsolutions
Kendra Givens, Taylor T. Johnson, Bryan C. Ward and 1 more
Hamilton-Jacobi (HJ) Reachability identifies the unsafe states of a dynamical system from which it can be forced into failure under worst-case disturbance. However, classical grid-based solvers scale exponentially with state dimension. DeepReach improves scalability by replacing the grid with a neural value function trained on the HJ-Isaacs (HJI) variational inequality (VI), but penalizes both sides of the residual equally. This allows the learned value to lie above the true one and unsafe states to be misclassified as safe. We propose Conservative DeepReach (ConDR) which aims to learn a subsolution of the HJI VI such that the learned unsafe set contains the true one. ConDR enforces the obstacle branch and terminal condition by construction, pushes the HJI residual to a safety margin $ε$ below zero with a one-sided loss, and prevents the degenerate solution of classifying everything as unsafe. We prove that the exact solution of the margin-shifted VI that ConDR trains toward is a subsolution of the original VI so its unsafe set contains the true one and its value lies within $ετ$ of the true value function. We compare against DeepReach and MADR in the established systems of Air3D, Air6D, a 9D multi-vehicle system, and a 13D quadrotor. ConDR reports the lowest rate of unsafe state misclassified and the lowest closed-loop collision rates with at most a small increase in intervention. On Air3D and Air6D, ConDR tolerates model mismatch that scales with $ε$. At matched false-negative rates, ConDR's unsafe sets are smaller than the baselines showing the safety is not obtained by trivial over-approximation.
#03Nov 4, 2026
cs.LG
Continual Classification Beyond the Kernel Regime: Harnessing the Sparsity Bias of L2 Regularization in Diagonal Linear Networks
Gilad Karpel, Itay Evron, Ron Meir and 1 more
We study logistic regression for continual learning with linear predictors in a high-dimensional statistical setting. Existing theoretical work has largely focused on continual linear regression with variants of L2 regularization, motivated by their analytical simplicity and connection to the kernel regime of neural networks. We first derive the optimal L2 regularization strength for continual linear classification and characterize its generalization performance, recovering behavior analogous to prior results for continual linear regression. Next, we examine the effect of L2 regularization in deeper models using a minimal two-layer diagonal linear network. In the single-task setting, L2 regularization on the weights of such models is known to promote sparsity in the resulting predictor, yielding a rich, sparse feature-learning regime beyond the kernel regime (a similar effect arises in two-layer ReLU networks). However, in continual learning, where L2 regularization is typically centered on previous-task weights, this sparsity bias is no longer preserved. We therefore propose a weighted variant of L2 regularization that extends this beneficial sparsity bias to continual learning. We show theoretically and empirically that, for a sufficiently sparse teacher, our variant converges substantially faster than directly learning a linear predictor with conventional continual L2 or L1 regularization, trading some long-horizon bias for markedly improved performance over moderate task horizons.
#04Nov 4, 2026
cs.LG
Adaptive Multi Mode: Budget-Aware Routing of Optimizers By Online Landscape Probes
Benjamin Jacob Bodner
The best classical optimizer for a continuous black-box problem depends on its budget and landscape. Existing routers decide from the dimension and budget, past improvement or features fitted to one benchmark, and few test an optimizer's implicit assumptions online. AMM (Adaptive Multi Mode) routes a known budget among quasi-Newton, trust-region, coordinate, multistart and evolution-strategy optimization engines with online probes of curvature, plateaus, separability, kinks, basins and fractal structure. Each probe has a default, a dimension-by-budget validity range and a cost charged to the budget. In its pre-registered development loop on bbob, 32 of 36 predictions held over the last 16 confirmations. AMM was then tested once on held-out bbob instances 101-110 (D=2-40, 10*D-1000*D) against up to seven competitors. It has the highest target share in 382 of 600 function-dimension-budget cells (236 outright, 146 tied) and, by a descriptive posterior rule, is credibly behind in 35, mostly at 10*D and 30*D. At every budget it also leads the controls built from its own engines (the best engine alone, the best engine per dimension and budget, and a greedy schedule), narrowly at 10*D and 30*D, and nevergrad's NgIohTuned. In pre-registered runs its lead over IPOP-CMA-ES holds under affine and box transformations, on box-constrained bbob and, pooled, on rotated f2-f4, but rotating the separable f3 and f4 removes most of the lead there. On held-out MA-BBOB its final share at 2000*D is level with IPOP-CMA-ES's and its anytime area lower. We published AMM as an open-source Python package (pip install amm-optimizer; https://github.com/BjBodner/amm-optimizer).
#05Nov 4, 2026
cs.LG
Template Gap Reconstruction for Shell Output Simulation with Small Language Models
Jarrod Ragsdale, Rajendra Boppana
Small language models offer a compact basis for shell simulation without executing submitted commands, but full-output decoding requires them to predict recurring utility structure alongside content that varies across executions. We introduce template gap reconstruction (TGR), which supplies reusable output literals interspersed with sentinels to be interleaved with autoregressively generated gaps. A template selector chooses which template to be reconstructed, with the empty template retaining full-output decoding. We construct a template bank from 18.7 million outputs collected across heterogeneous execution environments and train a template selector and five reconstruction models initialized from various small language model checkpoints on a target environment excluded from bank construction. Evaluation demonstrates that TGR improves output edit similarity (O-ES) over full-output decoding (FOD) when the optimal template covers more than 25\% of the template, while performing similarly for lower-coverage outputs. Additionally, TGR outperforms FOD for shorter gap sequences, with O-ES values of 0.964 and 0.812, respectively, while maintaining similar performance for longer sequences. TGR reduces the number of tokens generated by 26.3--38.3\% across used tokenizer families. These results support using a reusable output structure as a practical design choice for small shell simulators, improving response fidelity and shortening generation targets while keeping template selection and residual prediction central to response quality.