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Modern advanced manufacturing and advanced materials design often require searches of relatively high-dimensional process control parameter spaces for settings that result in optimal structure, property, and performance parameters. The mapping from the former to the latter must be determined from noisy experiments or from expensive simulations. We abstract this problem to a mathematical framework in which an unknown function from a control space to a design space must be ascertained by means of expensive noisy measurements, which locate optimal control settings generating desired design features within specified tolerances, with quantified uncertainty. We describe targeted adaptive design (TAD), a new algorithm that performs this sampling task efficiently. TAD creates a Gaussian process surrogate model of the unknown mapping at each iterative stage, proposing a new batch of control settings to sample experimentally and optimizing the updated log-predictive likelihood of the target design. TAD either stops upon locating a solution with uncertainties that fit inside the tolerance box or uses a measure of expected future information to determine that the search space has been exhausted with no solution. TAD thus embodies the exploration-exploitation tension in a manner that recalls, but is essentially different from, Bayesian optimization and optimal experimental design.

Perception of toxicity evolves over time and often differs between geographies and cultural backgrounds. Similarly, black-box commercially available APIs for detecting toxicity, such as the Perspective API, are not static, but frequently retrained to address any unattended weaknesses and biases. We evaluate the implications of these changes on the reproducibility of findings that compare the relative merits of models and methods that aim to curb toxicity. Our findings suggest that research that relied on inherited automatic toxicity scores to compare models and techniques may have resulted in inaccurate findings. Rescoring all models from HELM, a widely respected living benchmark, for toxicity with the recent version of the API led to a different ranking of widely used foundation models. We suggest caution in applying apples-to-apples comparisons between studies and lay recommendations for a more structured approach to evaluating toxicity over time. Code and data are available at //github.com/for-ai/black-box-api-challenges.

Training machine learning (ML) algorithms is a computationally intensive process, which is frequently memory-bound due to repeatedly accessing large training datasets. As a result, processor-centric systems (e.g., CPU, GPU) suffer from costly data movement between memory units and processing units, which consumes large amounts of energy and execution cycles. Memory-centric computing systems, i.e., with processing-in-memory (PIM) capabilities, can alleviate this data movement bottleneck. Our goal is to understand the potential of modern general-purpose PIM architectures to accelerate ML training. To do so, we (1) implement several representative classic ML algorithms (namely, linear regression, logistic regression, decision tree, K-Means clustering) on a real-world general-purpose PIM architecture, (2) rigorously evaluate and characterize them in terms of accuracy, performance and scaling, and (3) compare to their counterpart implementations on CPU and GPU. Our evaluation on a real memory-centric computing system with more than 2500 PIM cores shows that general-purpose PIM architectures can greatly accelerate memory-bound ML workloads, when the necessary operations and datatypes are natively supported by PIM hardware. For example, our PIM implementation of decision tree is $27\times$ faster than a state-of-the-art CPU version on an 8-core Intel Xeon, and $1.34\times$ faster than a state-of-the-art GPU version on an NVIDIA A100. Our K-Means clustering on PIM is $2.8\times$ and $3.2\times$ than state-of-the-art CPU and GPU versions, respectively. To our knowledge, our work is the first one to evaluate ML training on a real-world PIM architecture. We conclude with key observations, takeaways, and recommendations that can inspire users of ML workloads, programmers of PIM architectures, and hardware designers & architects of future memory-centric computing systems.

A common explanation for the failure of out-of-distribution (OOD) generalization is that the model trained with empirical risk minimization (ERM) learns spurious features instead of the desired invariant features. However, several recent studies challenged this explanation and found that deep networks may have already learned sufficiently good features for OOD generalization. The debate extends to the in-distribution and OOD performance correlations along with training or fine-tuning neural nets across a variety of OOD generalization tasks. To understand these seemingly contradicting phenomena, we conduct a theoretical investigation and find that ERM essentially learns both spurious features and invariant features. On the other hand, the quality of learned features during ERM pre-training significantly affects the final OOD performance, as OOD objectives rarely learn new features. Failing to capture all the underlying useful features during pre-training will further limit the final OOD performance. To remedy the issue, we propose Feature Augmented Training (FAT ), to enforce the model to learn all useful features by retaining the already learned features and augmenting new ones by multiple rounds. In each round, the retention and augmentation operations are performed on different subsets of the training data that capture distinct features. Extensive experiments show that FAT effectively learns richer features and consistently improves the OOD performance when applied to various objectives.

Knowledge graphs represent factual knowledge about the world as relationships between concepts and are critical for intelligent decision making in enterprise applications. New knowledge is inferred from the existing facts in the knowledge graphs by encoding the concepts and relations into low-dimensional feature vector representations. The most effective representations for this task, called Knowledge Graph Embeddings (KGE), are learned through neural network architectures. Due to their impressive predictive performance, they are increasingly used in high-impact domains like healthcare, finance and education. However, are the black-box KGE models adversarially robust for use in domains with high stakes? This thesis argues that state-of-the-art KGE models are vulnerable to data poisoning attacks, that is, their predictive performance can be degraded by systematically crafted perturbations to the training knowledge graph. To support this argument, two novel data poisoning attacks are proposed that craft input deletions or additions at training time to subvert the learned model's performance at inference time. These adversarial attacks target the task of predicting the missing facts in knowledge graphs using KGE models, and the evaluation shows that the simpler attacks are competitive with or outperform the computationally expensive ones. The thesis contributions not only highlight and provide an opportunity to fix the security vulnerabilities of KGE models, but also help to understand the black-box predictive behaviour of KGE models.

The dominating NLP paradigm of training a strong neural predictor to perform one task on a specific dataset has led to state-of-the-art performance in a variety of applications (eg. sentiment classification, span-prediction based question answering or machine translation). However, it builds upon the assumption that the data distribution is stationary, ie. that the data is sampled from a fixed distribution both at training and test time. This way of training is inconsistent with how we as humans are able to learn from and operate within a constantly changing stream of information. Moreover, it is ill-adapted to real-world use cases where the data distribution is expected to shift over the course of a model's lifetime. The first goal of this thesis is to characterize the different forms this shift can take in the context of natural language processing, and propose benchmarks and evaluation metrics to measure its effect on current deep learning architectures. We then proceed to take steps to mitigate the effect of distributional shift on NLP models. To this end, we develop methods based on parametric reformulations of the distributionally robust optimization framework. Empirically, we demonstrate that these approaches yield more robust models as demonstrated on a selection of realistic problems. In the third and final part of this thesis, we explore ways of efficiently adapting existing models to new domains or tasks. Our contribution to this topic takes inspiration from information geometry to derive a new gradient update rule which alleviate catastrophic forgetting issues during adaptation.

Classic machine learning methods are built on the $i.i.d.$ assumption that training and testing data are independent and identically distributed. However, in real scenarios, the $i.i.d.$ assumption can hardly be satisfied, rendering the sharp drop of classic machine learning algorithms' performances under distributional shifts, which indicates the significance of investigating the Out-of-Distribution generalization problem. Out-of-Distribution (OOD) generalization problem addresses the challenging setting where the testing distribution is unknown and different from the training. This paper serves as the first effort to systematically and comprehensively discuss the OOD generalization problem, from the definition, methodology, evaluation to the implications and future directions. Firstly, we provide the formal definition of the OOD generalization problem. Secondly, existing methods are categorized into three parts based on their positions in the whole learning pipeline, namely unsupervised representation learning, supervised model learning and optimization, and typical methods for each category are discussed in detail. We then demonstrate the theoretical connections of different categories, and introduce the commonly used datasets and evaluation metrics. Finally, we summarize the whole literature and raise some future directions for OOD generalization problem. The summary of OOD generalization methods reviewed in this survey can be found at //out-of-distribution-generalization.com.

The world we see is ever-changing and it always changes with people, things, and the environment. Domain is referred to as the state of the world at a certain moment. A research problem is characterized as domain transfer adaptation when it needs knowledge correspondence between different moments. Conventional machine learning aims to find a model with the minimum expected risk on test data by minimizing the regularized empirical risk on the training data, which, however, supposes that the training and test data share similar joint probability distribution. Transfer adaptation learning aims to build models that can perform tasks of target domain by learning knowledge from a semantic related but distribution different source domain. It is an energetic research filed of increasing influence and importance. This paper surveys the recent advances in transfer adaptation learning methodology and potential benchmarks. Broader challenges being faced by transfer adaptation learning researchers are identified, i.e., instance re-weighting adaptation, feature adaptation, classifier adaptation, deep network adaptation, and adversarial adaptation, which are beyond the early semi-supervised and unsupervised split. The survey provides researchers a framework for better understanding and identifying the research status, challenges and future directions of the field.

Humans can quickly learn new visual concepts, perhaps because they can easily visualize or imagine what novel objects look like from different views. Incorporating this ability to hallucinate novel instances of new concepts might help machine vision systems perform better low-shot learning, i.e., learning concepts from few examples. We present a novel approach to low-shot learning that uses this idea. Our approach builds on recent progress in meta-learning ("learning to learn") by combining a meta-learner with a "hallucinator" that produces additional training examples, and optimizing both models jointly. Our hallucinator can be incorporated into a variety of meta-learners and provides significant gains: up to a 6 point boost in classification accuracy when only a single training example is available, yielding state-of-the-art performance on the challenging ImageNet low-shot classification benchmark.

Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.