We are interested in in silico evaluation methodology for molecular optimization methods. Given a sample of molecules and their properties of our interest, we wish not only to train an agent that can find molecules optimized with respect to the target property but also to evaluate its performance. A common practice is to train a predictor of the target property on the sample and use it for both training and evaluating the agent. We show that this evaluator potentially suffers from two biases; one is due to misspecification of the predictor and the other to reusing the same sample for training and evaluation. We discuss bias reduction methods for each of the biases comprehensively, and empirically investigate their effectiveness.
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Large scale adoption of large language models has introduced a new era of convenient knowledge transfer for a slew of natural language processing tasks. However, these models also run the risk of undermining user trust by exposing unwanted information about the data subjects, which may be extracted by a malicious party, e.g. through adversarial attacks. We present an empirical investigation into the extent of the personal information encoded into pre-trained representations by a range of popular models, and we show a positive correlation between the complexity of a model, the amount of data used in pre-training, and data leakage. In this paper, we present the first wide coverage evaluation and comparison of some of the most popular privacy-preserving algorithms, on a large, multi-lingual dataset on sentiment analysis annotated with demographic information (location, age and gender). The results show since larger and more complex models are more prone to leaking private information, use of privacy-preserving methods is highly desirable. We also find that highly privacy-preserving technologies like differential privacy (DP) can have serious model utility effects, which can be ameliorated using hybrid or metric-DP techniques.
The number of information systems (IS) studies dealing with explainable artificial intelligence (XAI) is currently exploding as the field demands more transparency about the internal decision logic of machine learning (ML) models. However, most techniques subsumed under XAI provide post-hoc-analytical explanations, which have to be considered with caution as they only use approximations of the underlying ML model. Therefore, our paper investigates a series of intrinsically interpretable ML models and discusses their suitability for the IS community. More specifically, our focus is on advanced extensions of generalized additive models (GAM) in which predictors are modeled independently in a non-linear way to generate shape functions that can capture arbitrary patterns but remain fully interpretable. In our study, we evaluate the prediction qualities of five GAMs as compared to six traditional ML models and assess their visual outputs for model interpretability. On this basis, we investigate their merits and limitations and derive design implications for further improvements.
We present a data-efficient framework for solving sequential decision-making problems which exploits the combination of reinforcement learning (RL) and latent variable generative models. The framework, called GenRL, trains deep policies by introducing an action latent variable such that the feed-forward policy search can be divided into two parts: (i) training a sub-policy that outputs a distribution over the action latent variable given a state of the system, and (ii) unsupervised training of a generative model that outputs a sequence of motor actions conditioned on the latent action variable. GenRL enables safe exploration and alleviates the data-inefficiency problem as it exploits prior knowledge about valid sequences of motor actions. Moreover, we provide a set of measures for evaluation of generative models such that we are able to predict the performance of the RL policy training prior to the actual training on a physical robot. We experimentally determine the characteristics of generative models that have most influence on the performance of the final policy training on two robotics tasks: shooting a hockey puck and throwing a basketball. Furthermore, we empirically demonstrate that GenRL is the only method which can safely and efficiently solve the robotics tasks compared to two state-of-the-art RL methods.
The local reference frame (LRF), as an independent coordinate system generated on a local 3D surface, is widely used in 3D local feature descriptor construction and 3D transformation estimation which are two key steps in the local method-based surface matching. There are numerous LRF methods have been proposed in literatures. In these methods, the x- and z-axis are commonly generated by different methods or strategies, and some x-axis methods are implemented on the basis of a z-axis being given. In addition, the weight and disambiguation methods are commonly used in these LRF methods. In existing evaluations of LRF, each LRF method is evaluated with a complete form. However, the merits and demerits of the z-axis, x-axis, weight and disambiguation methods in LRF construction are unclear. In this paper, we comprehensively analyze the z-axis, x-axis, weight and disambiguation methods in existing LRFs, and obtain six z-axis and eight x-axis, five weight and two disambiguation methods. The performance of these methods are comprehensively evaluated on six standard datasets with different application scenarios and nuisances. Considering the evaluation outcomes, the merits and demerits of different weight, disambiguation, z- and x-axis methods are analyzed and summarized. The experimental result also shows that some new designed LRF axes present superior performance compared with the state-of-the-art ones.
Recently, numerous studies have demonstrated the presence of bias in machine learning powered decision-making systems. Although most definitions of algorithmic bias have solid mathematical foundations, the corresponding bias detection techniques often lack statistical rigor, especially for non-iid data. We fill this gap in the literature by presenting a rigorous non-parametric testing procedure for bias according to Predictive Rate Parity, a commonly considered notion of algorithmic bias. We adapt traditional asymptotic results for non-parametric estimators to test for bias in the presence of dependence commonly seen in user-level data generated by technology industry applications and illustrate how these approaches can be leveraged for mitigation. We further propose modifications of this methodology to address bias measured through marginal outcome disparities in classification settings and extend notions of predictive rate parity to multi-objective models. Experimental results on real data show the efficacy of the proposed detection and mitigation methods.
Automated simplification models aim to make input texts more readable. Such methods have the potential to make complex information accessible to a wider audience, e.g., providing access to recent medical literature which might otherwise be impenetrable for a lay reader. However, such models risk introducing errors into automatically simplified texts, for instance by inserting statements unsupported by the corresponding original text, or by omitting key information. Providing more readable but inaccurate versions of texts may in many cases be worse than providing no such access at all. The problem of factual accuracy (and the lack thereof) has received heightened attention in the context of summarization models, but the factuality of automatically simplified texts has not been investigated. We introduce a taxonomy of errors that we use to analyze both references drawn from standard simplification datasets and state-of-the-art model outputs. We find that errors often appear in both that are not captured by existing evaluation metrics, motivating a need for research into ensuring the factual accuracy of automated simplification models.
Selecting the most suitable algorithm and determining its hyperparameters for a given optimization problem is a challenging task. Accurately predicting how well a certain algorithm could solve the problem is hence desirable. Recent studies in single-objective numerical optimization show that supervised machine learning methods can predict algorithm performance using landscape features extracted from the problem instances. Existing approaches typically treat the algorithms as black-boxes, without consideration of their characteristics. To investigate in this work if a selection of landscape features that depends on algorithms properties could further improve regression accuracy, we regard the modular CMA-ES framework and estimate how much each landscape feature contributes to the best algorithm performance regression models. Exploratory data analysis performed on this data indicate that the set of most relevant features does not depend on the configuration of individual modules, but the influence that these features have on regression accuracy does. In addition, we have shown that by using classifiers that take the features relevance on the model accuracy, we are able to predict the status of individual modules in the CMA-ES configurations.
Blockchain and smart contract technology are novel approaches to data and code management that facilitate trusted computing by allowing for development in a distributed and decentralized manner. Testing smart contracts comes with its own set of challenges which have not yet been fully identified and explored. Although existing tools can identify and discover known vulnerabilities and their interactions on the Ethereum blockchain through random search or symbolic execution, these tools generally do not produce test suites suitable for human oracles. In this paper, we present AGSOLT (Automated Generator of Solidity Test Suites). We demonstrate its efficiency by implementing two search algorithms to automatically generate test suites for stand-alone Solidity smart contracts, taking into account some of the blockchain-specific challenges. To test AGSOLT, we compared a random search algorithm and a genetic algorithm on a set of 36 real-world smart contracts. We found that AGSOLT is capable of achieving high branch coverage with both approaches and even discovered some errors in some of the most popular Solidity smart contracts on Github.
Learning accurate classifiers for novel categories from very few examples, known as few-shot image classification, is a challenging task in statistical machine learning and computer vision. The performance in few-shot classification suffers from the bias in the estimation of classifier parameters; however, an effective underlying bias reduction technique that could alleviate this issue in training few-shot classifiers has been overlooked. In this work, we demonstrate the effectiveness of Firth bias reduction in few-shot classification. Theoretically, Firth bias reduction removes the $O(N^{-1})$ first order term from the small-sample bias of the Maximum Likelihood Estimator. Here we show that the general Firth bias reduction technique simplifies to encouraging uniform class assignment probabilities for multinomial logistic classification, and almost has the same effect in cosine classifiers. We derive an easy-to-implement optimization objective for Firth penalized multinomial logistic and cosine classifiers, which is equivalent to penalizing the cross-entropy loss with a KL-divergence between the uniform label distribution and the predictions. Then, we empirically evaluate that it is consistently effective across the board for few-shot image classification, regardless of (1) the feature representations from different backbones, (2) the number of samples per class, and (3) the number of classes. Finally, we show the robustness of Firth bias reduction, in the case of imbalanced data distribution. Our implementation is available at //github.com/ehsansaleh/firth_bias_reduction
This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.
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