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James Wang

James Wang contributes to research discovery and scholarly infrastructure.

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Machine Learning Computer Vision cond-mat.mtrl-sci physics.comp-ph

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preprint2026arXiv

Learning When to Stop: Selective Imitation Learning Under Arbitrary Dynamics Shift

Behavior cloning provides strong imitation learning guarantees when training and test environments share the same dynamics. However, in many deployment settings the test environment's transitions differ from training, and classical offline IL offers no recourse: the learner must commit to an action at every state, even when its demonstrations are uninformative and could lead to arbitrary degradation of performance. This motivates the study of selective imitation, where the learner may choose to stop when it cannot act reliably. We introduce a model for selective imitation under arbitrary dynamics shift: given labeled expert demonstrations from a training environment and unlabeled state trajectories from the same expert in a test environment, the learner outputs a selective policy that is complete (rarely stops in training) and sound (incurs low regret before stopping in test). Our algorithm, SeqRejectron, constructs a stopping rule using a small set of validator policies whose size is independent of the horizon or policy class. For deterministic policies, this yields horizon-free $\tilde{O}(\log|Π|/ε^2)$ sample complexity, assuming sparse costs. For stochastic policies, we obtain analogous horizon-free guarantees using a cumulative Hellinger stopping time. We extend the framework to misspecified experts and different expert policies across train and test and obtain results that gracefully degrade with the amount of misspecification.

preprint2026arXiv

Weight Clipping for Robust Conformal Inference under Unbounded Covariate Shifts

Conformal prediction (CP) provides powerful, distribution-free prediction sets, but its guarantees rely on the exchangeability of training and test data, which is often violated in practice due to covariate shifts. While weighted conformal prediction (WCP) is designed to handle such shifts, it can suffer from significant undercoverage when the density ratio between the distributions is unbounded and/or must be learned. This is because of both overfitting in learning the density ratio, and high variance in estimating the nonconformity score threshold. To address this, we introduce clipped least-squares importance fitting (CLISF) as a reduced-variance method for density ratio estimation. Specifically, we show that density ratios learned using CLISF, when plugged into WCP, have bounded expected undercoverage. Furthermore, we show that the undercoverage can be corrected by running WCP with a slightly inflated coverage target; crucially, we are able to estimate the required level of inflation from the data. We provide the first theoretical guarantees for weight clipping in conformal inference, achieving dataset-conditional coverage with a sample complexity that does not blow up with the higher moments of the true density ratio -- a key limitation of prior work. We verify our results on real-world benchmarks and synthetic data.

preprint2022arXiv

Causal Transportability for Visual Recognition

Visual representations underlie object recognition tasks, but they often contain both robust and non-robust features. Our main observation is that image classifiers may perform poorly on out-of-distribution samples because spurious correlations between non-robust features and labels can be changed in a new environment. By analyzing procedures for out-of-distribution generalization with a causal graph, we show that standard classifiers fail because the association between images and labels is not transportable across settings. However, we then show that the causal effect, which severs all sources of confounding, remains invariant across domains. This motivates us to develop an algorithm to estimate the causal effect for image classification, which is transportable (i.e., invariant) across source and target environments. Without observing additional variables, we show that we can derive an estimand for the causal effect under empirical assumptions using representations in deep models as proxies. Theoretical analysis, empirical results, and visualizations show that our approach captures causal invariances and improves overall generalization.

preprint2022arXiv

With Greater Distance Comes Worse Performance: On the Perspective of Layer Utilization and Model Generalization

Generalization of deep neural networks remains one of the main open problems in machine learning. Previous theoretical works focused on deriving tight bounds of model complexity, while empirical works revealed that neural networks exhibit double descent with respect to both training sample counts and the neural network size. In this paper, we empirically examined how different layers of neural networks contribute differently to the model; we found that early layers generally learn representations relevant to performance on both training data and testing data. Contrarily, deeper layers only minimize training risks and fail to generalize well with testing or mislabeled data. We further illustrate the distance of trained weights to its initial value of final layers has high correlation to generalization errors and can serve as an indicator of an overfit of model. Moreover, we show evidence to support post-training regularization by re-initializing weights of final layers. Our findings provide an efficient method to estimate the generalization capability of neural networks, and the insight of those quantitative results may inspire derivation to better generalization bounds that take the internal structure of neural networks into consideration.

preprint2020arXiv

Assessing Graph-based Deep Learning Models for Predicting Flash Point

Flash points of organic molecules play an important role in preventing flammability hazards and large databases of measured values exist, although millions of compounds remain unmeasured. To rapidly extend existing data to new compounds many researchers have used quantitative structure-property relationship (QSPR) analysis to effectively predict flash points. In recent years graph-based deep learning (GBDL) has emerged as a powerful alternative method to traditional QSPR. In this paper, GBDL models were implemented in predicting flash point for the first time. We assessed the performance of two GBDL models, message-passing neural network (MPNN) and graph convolutional neural network (GCNN), by comparing methods. Our result shows that MPNN both outperforms GCNN and yields slightly worse but comparable performance with previous QSPR studies. The average R2 and Mean Absolute Error (MAE) scores of MPNN are, respectively, 2.3% lower and 2.0 K higher than previous comparable studies. To further explore GBDL models, we collected the largest flash point dataset to date, which contains 10575 unique molecules. The optimized MPNN gives a test data R2 of 0.803 and MAE of 17.8 K on the complete dataset. We also extracted 5 datasets from our integrated dataset based on molecular types (acids, organometallics, organogermaniums, organosilicons, and organotins) and explore the quality of the model in these classes.against 12 previous QSPR studies using more traditional

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