arXiv subjects

Ivy Zhang

Publications and source records attributed to Ivy Zhang.

5 recordsLinked to original sources

arXiv2026

Subtoken Vision Transformer for Fine-grained Recognition

We present Subtoken Vision Transformer (SubViT), a selective image tokenization method for fine-grained visual recognition. Standard Vision Transformers compress each fixed-size patch into a single token, although fine-grained distinctions often depend on localized variations within only a few patches. SubViT addresses this mismatch by representing discriminative patches with multiple subtokens while retaining the original token sequence for global context, thereby allocating additional capacity where it is most needed. Since attention heads encode complementary semantics and extracting attention maps at inference requires an extra backbone forward, we adopt a two-stage training strategy. Stage 1 fine-tunes the ViT using subdivision regions sampled from random attention heads, exposing the model to diverse subdivision patterns. Stage 2 identifies informative attention maps through feature-degradation distances and distills them into a lightweight single-map router, which directly predicts deterministic token-importance scores without a separate attention forward. We evaluate SubViT on Generalized Category Discovery (GCD), a challenging task requiring both fine-grained discrimination and generalization to unlabeled novel categories. Across CUB, FGVC-Aircraft, and Stanford Cars, SubViT improves the average novel-category accuracy of DINOv2 from $81.3\%$ to $84.7\%$, with only $0.50$ ms additional latency and $3.4\%$ more FLOPs, while reducing latency by $73.8\%$ relative to Retina Patch. Results on CIFAR-10 and ImageNet-100 demonstrate its broader applicability.

cs.CV↗

arXiv2025

Predicting data value before collection: A coefficient for prioritizing sources under random distribution shift

Researchers often face choices between multiple data sources that differ in quality, cost, and representativeness. Which sources will most improve predictive performance? We study this data prioritization problem under a random distribution shift model, where candidate sources arise from random perturbations to a target population. We propose the Data Usefulness Coefficient (DUC), which predicts the reduction in prediction error from adding a dataset to training, using only covariate summary statistics and no outcome data. We prove that under random shifts, covariate differences between sources are informative about outcome prediction quality. Through theory and experiments on synthetic and real data, we demonstrate that DUC-based selection outperforms alternative strategies, allowing more efficient resource allocation across heterogeneous data sources. The method provides interpretable rankings between candidate datasets and works for any data modality, including ordinal, categorical, and continuous data.

stat.ME↗

arXiv2024

Adaptive Forward Stepwise Regression

This paper proposes a sparse regression method that continuously interpolates between Forward Stepwise selection (FS) and the LASSO. When tuned appropriately, our solutions are much sparser than typical LASSO fits but, unlike FS fits, benefit from the stabilizing effect of shrinkage. Our method, Adaptive Forward Stepwise Regression (AFS) addresses this need for sparser models with shrinkage. We show its connection with boosting via a soft-thresholding viewpoint and demonstrate the ease of adapting the method to classification tasks. In both simulations and real data, our method has lower mean squared error and fewer selected features across multiple settings compared to popular sparse modeling procedures.

stat.ME↗

arXiv2023

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials. Arbitrary PyTorch models can be added to a simulation and used to compute forces and energy. A higher-level interface allows users to easily model their molecules of interest with general purpose, pretrained potential functions. A collection of optimized CUDA kernels and custom PyTorch operations greatly improves the speed of simulations. We demonstrate these features on simulations of cyclin-dependent kinase 8 (CDK8) and the green fluorescent protein (GFP) chromophore in water. Taken together, these features make it practical to use machine learning to improve the accuracy of simulations at only a modest increase in cost.

physics.chem-ph↗

arXiv2022

End-to-End Differentiable Molecular Mechanics Force Field Construction

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-à-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.

physics.comp-ph↗