Computational models in fields such as computational neuroscience are often evaluated via stochastic simulation or numerical approximation. Fitting these models implies a difficult optimization problem over complex, possibly noisy parameter landscapes. Bayesian optimization (BO) has been successfully applied to solving expensive black-box problems in engineering and machine learning. Here we explore whether BO can be applied as a general tool for model fitting. First, we present a novel hybrid BO algorithm, Bayesian adaptive direct search (BADS), that achieves competitive performance with an affordable computational overhead for the running time of typical models. We then perform an extensive benchmark of BADS vs. many common and state-of-the-art nonconvex, derivative-free optimizers, on a set of model-fitting problems with real data and models from six studies in behavioral, cognitive, and computational neuroscience. With default settings, BADS consistently finds comparable or better solutions than other methods, including `vanilla' BO, showing great promise for advanced BO techniques, and BADS in particular, as a general model-fitting tool.

We propose a novel method for computing exact pointwise robustness of deep neural networks for all convex lp norms. Our algorithm, GeoCert, finds the largest lp ball centered at an input point x0, within which the output class of a given neural network with ReLU nonlinearities remains unchanged. We relate the problem of computing pointwise robustness of these networks to that of computing the maximum norm ball with a fixed center that can be contained in a non-convex polytope. This is a challenging problem in general, however we show that there exists an efficient algorithm to compute this for polyhedral complices. Further we show that piecewise linear neural networks partition the input space into a polyhedral complex. Our algorithm has the ability to almost immediately output a nontrivial lower bound to the pointwise robustness which is iteratively improved until it ultimately becomes tight. We empirically show that our approach generates a distance lower bounds that are tighter compared to prior work, under moderate time constraints.

Many natural dynamic processes -- such as in vivo cellular differentiation or disease progression -- can only be observed through the lens of static sample snapshots. While challenging, reconstructing their temporal evolution to decipher underlying dynamic properties is of major interest to scientific research. Existing approaches enable data transport along a temporal axis but are poorly scalable in high dimension and require restrictive assumptions to be met. To address these issues, we propose Multi-Marginal temporal Schrödinger Bridge Matching (MMtSBM) from unpaired data, extending the theoretical guarantees and empirical efficiency of Diffusion Schrödinger Bridge Matching (arXiv:2303.16852) by deriving the Iterative Markovian Fitting algorithm to multiple marginals in a novel factorized fashion. Experiments show that MMtSBM retains theoretical properties on toy examples, achieves state-of-the-art performance on real-world datasets such as transcriptomic trajectory inference in 100 dimensions, and, for the first time, recovers couplings and dynamics in very high-dimensional image settings. Our work establishes multi-marginal Schrödinger bridges as a practical and principled approach for recovering hidden dynamics from static data.

In post-training for reasoning Large Language Models (LLMs), the current state of practice trains LLMs in two independent stages: Supervised Fine-Tuning (SFT) and Reinforcement Learning with Verifiable Rewards (RLVR, shortened as ``RL'' below). In this work, we challenge whether high SFT scores translate to improved performance after RL. We provide extensive counter-examples where this is not true. We find high SFT scores can be biased toward simpler or more homogeneous data and are not reliably predictive of subsequent RL gains or scaled-up post-training effectiveness. In some cases, RL training on models with improved SFT performance could lead to substantially worse outcome compared to RL on the base model without SFT. We study alternative metrics and identify generalization loss on held-out reasoning examples and Pass@large k performance to provide strong proxies for the RL outcome. We trained hundreds of models up to 12B-parameter with SFT and RLVR via GRPO and ran extensive evaluations on 7 math benchmarks with up to 256 repetitions, spending $>$1M GPU hours. Experiments include models from Llama3, Mistral-Nemo, Qwen3 and multiple state-of-the-art SFT/RL datasets. Compared to directly predicting from pre-RL performance, prediction based on generalization loss and Pass@large k achieves substantial higher precision, improving $R^2$ coefficient and Spearman's rank correlation coefficient by up to 0.5 (2x). This provides strong utility for broad use cases. For example, in most experiments, we find SFT training on unique examples for a one epoch underperforms training on half examples for two epochs, either after SFT or SFT-then-RL; With the same SFT budget, training only on short examples may lead to better SFT performance, though, it often leads to worse outcome after RL compared to training on examples with varying lengths. Evaluation tool will be open-sourced.

Thank you for your feedback. The loss function should be selected based on the application, e.g., if We will add a discussion on loss functions and regularization in the final manuscript. Thank you for your helpful comments and suggestions. As mentioned in lines 75 and 89, different functional forms are deemed interpretable in different applications. Reviewer 3.) The theoretical justification of our framework was provided in Section 3.1, where we have shown that Our algorithm explores the Pareto front of simplicity vs. predictivity systematically We will add all the suggested references in the final the manuscript.

In user-generated-content (UGC) applications, non-expert users often rely on image-to-3D generative models to create 3D assets. In this context, primitive-based shape abstraction offers a promising solution for UGC scenarios by compressing high-resolution meshes into compact, editable representations. Towards this end, effective shape abstraction must therefore be structure-aware, characterized by low overlap between primitives, part-aware alignment, and primitive compactness. We present Light-SQ, a novel superquadric-based optimization framework that explicitly emphasizes structure-awareness from three aspects. (a) We introduce SDF carving to iteratively udpate the target signed distance field, discouraging overlap between primitives. (b) We propose a block-regrow-fill strategy guided by structure-aware volumetric decomposition, enabling structural partitioning to drive primitive placement. (c) We implement adaptive residual pruning based on SDF update history to surpress over-segmentation and ensure compact results. In addition, Light-SQ supports multiscale fitting, enabling localized refinement to preserve fine geometric details. To evaluate our method, we introduce 3DGen-Prim, a benchmark extending 3DGen-Bench with new metrics for both reconstruction quality and primitive-level editability. Extensive experiments demonstrate that Light-SQ enables efficient, high-fidelity, and editable shape abstraction with superquadrics for complex generated geometry, advancing the feasibility of 3D UGC creation.

Bounded fitting is a general paradigm for learning logical formulas from positive and negative data examples, that has received considerable interest recently. We investigate bounded fitting for the description logic ALC and its syntactic fragments. We show that the underlying size-restricted fitting problem is NP-complete for all studied fragments, even in the special case of a single positive and a single negative example. By design, bounded fitting comes with probabilistic guarantees in Valiant's PAC learning framework. In contrast, we show that other classes of algorithms for learning ALC concepts do not provide such guarantees. Finally, we present an implementation of bounded fitting in ALC and its fragments based on a SAT solver. We discuss optimizations and compare our implementation to other concept learning tools.

We propose a novel method for computing exact pointwise robustness of deep neural networks for all convex lp norms. Our algorithm, GeoCert, finds the largest lp ball centered at an input point x0, within which the output class of a given neural network with ReLU nonlinearities remains unchanged. We relate the problem of computing pointwise robustness of these networks to that of computing the maximum norm ball with a fixed center that can be contained in a non-convex polytope. This is a challenging problem in general, however we show that there exists an efficient algorithm to compute this for polyhedral complices. Further we show that piecewise linear neural networks partition the input space into a polyhedral complex.

Fitting a body to a 3D clothed human point cloud is a common yet challenging task. Traditional optimization-based approaches use multi-stage pipelines that are sensitive to pose initialization, while recent learning-based methods often struggle with generalization across diverse poses and garment types. We propose Equivariant Tightness Fitting for Clothed Humans, or ETCH, a novel pipeline that estimates cloth-to-body surface mapping through locally approximate SE(3) equivariance, encoding tightness as displacement vectors from the cloth surface to the underlying body. Following this mapping, pose-invariant body features regress sparse body markers, simplifying clothed human fitting into an inner-body marker fitting task. Extensive experiments on CAPE and 4D-Dress show that ETCH significantly outperforms state-of-the-art methods -- both tightness-agnostic and tightness-aware -- in body fitting accuracy on loose clothing (16.7% ~ 69.5%) and shape accuracy (average 49.9%). Our equivariant tightness design can even reduce directional errors by (67.2% ~ 89.8%) in one-shot (or out-of-distribution) settings. Qualitative results demonstrate strong generalization of ETCH, regardless of challenging poses, unseen shapes, loose clothing, and non-rigid dynamics. We will release the code and models soon for research purposes at https://boqian-li.github.io/ETCH/.

Bin picking is a challenging robotic task due to occlusions and physical constraints that limit visual information for object recognition and grasping. Existing approaches often rely on known CAD models or prior object geometries, restricting generalization to novel or unknown objects. Other methods directly regress grasp poses from RGB-D data without object priors, but the inherent noise in depth sensing and the lack of object understanding make grasp synthesis and evaluation more difficult. Superquadrics (SQ) offer a compact, interpretable shape representation that captures the physical and graspability understanding of objects. However, recovering them from limited viewpoints is challenging, as existing methods rely on multiple perspectives for near-complete point cloud reconstruction, limiting their effectiveness in bin-picking. To address these challenges, we propose \textbf{RGBSQGrasp}, a grasping framework that leverages superquadric shape primitives and foundation metric depth estimation models to infer grasp poses from a monocular RGB camera -- eliminating the need for depth sensors. Our framework integrates a universal, cross-platform dataset generation pipeline, a foundation model-based object point cloud estimation module, a global-local superquadric fitting network, and an SQ-guided grasp pose sampling module. By integrating these components, RGBSQGrasp reliably infers grasp poses through geometric reasoning, enhancing grasp stability and adaptability to unseen objects. Real-world robotic experiments demonstrate a 92\% grasp success rate, highlighting the effectiveness of RGBSQGrasp in packed bin-picking environments.