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Xiaoli Fern

Xiaoli Fern contributes to research discovery and scholarly infrastructure.

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Published work

5 published item(s)

preprint2026arXiv

Automatically Finding and Validating Unexpected Side-Effects of Interventions on Language Models

We present an automated, contrastive evaluation pipeline for auditing the behavioral impact of interventions on large language models. Given a base model $M_1$ and an intervention model $M_2$, our method compares their free-form, multi-token generations across aligned prompt contexts and produces human-readable, statistically validated natural-language hypotheses describing how the models differ, along with recurring themes that summarize patterns across validated hypotheses. We evaluate the approach in synthetic setting by injecting known behavioral changes and showing that the pipeline reliably recovers them. We then apply it to three real-world interventions, reasoning distillation, knowledge editing and unlearning, demonstrating that the method surfaces both intended and unexpected behavioral shifts, distinguishes large from subtle interventions, and does not hallucinate differences when effects are absent or misaligned with the prompt bank. Overall, the pipeline provides a statistically grounded and interpretable tool for post-hoc auditing of intervention-induced changes in model behavior.

preprint2022arXiv

Non-equilibrium molecular geometries in graph neural networks

Graph neural networks have become a powerful framework for learning complex structure-property relationships and fast screening of chemical compounds. Recently proposed methods have demonstrated that using 3D geometry information of the molecule along with the bonding structure can lead to more accurate prediction on a wide range of properties. A common practice is to use 3D geometries computed through density functional theory (DFT) for both training and testing of models. However, the computational time needed for DFT calculations can be prohibitively large. Moreover, many of the properties that we aim to predict can often be obtained with little or no overhead on top of the DFT calculations used to produce the 3D geometry information, voiding the need for a predictive model. To be practically useful for high-throughput chemical screening and drug discovery, it is desirable to work with 3D geometries obtained using less-accurate but much more efficient non-DFT methods. In this work we investigate the impact of using non-DFT conformations in the training and the testing of existing models and propose a data augmentation method for improving the prediction accuracy of classical forcefield-derived geometries.

preprint2012arXiv

Hybrid Batch Bayesian Optimization

Bayesian Optimization aims at optimizing an unknown non-convex/concave function that is costly to evaluate. We are interested in application scenarios where concurrent function evaluations are possible. Under such a setting, BO could choose to either sequentially evaluate the function, one input at a time and wait for the output of the function before making the next selection, or evaluate the function at a batch of multiple inputs at once. These two different settings are commonly referred to as the sequential and batch settings of Bayesian Optimization. In general, the sequential setting leads to better optimization performance as each function evaluation is selected with more information, whereas the batch setting has an advantage in terms of the total experimental time (the number of iterations). In this work, our goal is to combine the strength of both settings. Specifically, we systematically analyze Bayesian optimization using Gaussian process as the posterior estimator and provide a hybrid algorithm that, based on the current state, dynamically switches between a sequential policy and a batch policy with variable batch sizes. We provide theoretical justification for our algorithm and present experimental results on eight benchmark BO problems. The results show that our method achieves substantial speedup (up to %78) compared to a pure sequential policy, without suffering any significant performance loss.

preprint2012arXiv

The Impact of Visual Appearance on User Response in Online Display Advertising

Display advertising has been a significant source of revenue for publishers and ad networks in online advertising ecosystem. One of the main goals in display advertising is to maximize user response rate for advertising campaigns, such as click through rates (CTR) or conversion rates. Although in the online advertising industry we believe that the visual appearance of ads (creatives) matters for propensity of user response, there is no published work so far to address this topic via a systematic data-driven approach. In this paper we quantitatively study the relationship between the visual appearance and performance of creatives using large scale data in the world's largest display ads exchange system, RightMedia. We designed a set of 43 visual features, some of which are novel and some are inspired by related work. We extracted these features from real creatives served on RightMedia. We also designed and conducted a series of experiments to evaluate the effectiveness of visual features for CTR prediction, ranking and performance classification. Based on the evaluation results, we selected a subset of features that have the most important impact on CTR. We believe that the findings presented in this paper will be very useful for the online advertising industry in designing high-performance creatives. It also provides the research community with the first ever data set, initial insights into visual appearance's effect on user response propensity, and evaluation benchmarks for further study.

preprint2011arXiv

Dynamic Batch Bayesian Optimization

Bayesian optimization (BO) algorithms try to optimize an unknown function that is expensive to evaluate using minimum number of evaluations/experiments. Most of the proposed algorithms in BO are sequential, where only one experiment is selected at each iteration. This method can be time inefficient when each experiment takes a long time and more than one experiment can be ran concurrently. On the other hand, requesting a fix-sized batch of experiments at each iteration causes performance inefficiency in BO compared to the sequential policies. In this paper, we present an algorithm that asks a batch of experiments at each time step t where the batch size p_t is dynamically determined in each step. Our algorithm is based on the observation that the sequence of experiments selected by the sequential policy can sometimes be almost independent from each other. Our algorithm identifies such scenarios and request those experiments at the same time without degrading the performance. We evaluate our proposed method using the Expected Improvement policy and the results show substantial speedup with little impact on the performance in eight real and synthetic benchmarks.