Equivariant vector field network for many-body system modeling

Modeling many-body systems has been a long-standing challenge in science, from classical and quantum physics to computational biology. Equivariance is a critical physical symmetry for many-body dynamic systems, which enables robust and accurate prediction under arbitrary reference transformations. In light of this, great efforts have been put on encoding this symmetry into deep neural networks, which significantly boosts the prediction performance of down-streaming tasks. Some general equivariant models which are computationally efficient have been proposed, however, these models have no guarantee on the approximation power and may have information loss. In this paper, we leverage insights from the scalarization technique in differential geometry to model many-body systems by learning the gradient vector fields, which are SE(3) and permutation equivariant. Specifically, we propose the Equivariant Vector Field Network (EVFN), which is built on a novel tuple of equivariant basis and the associated scalarization and vectorization layers. Since our tuple equivariant basis forms a complete basis, learning the dynamics with our EVFN has no information loss and no tensor operations are involved before the final vectorization, which reduces the complex optimization on tensors to a minimum. We evaluate our method on predicting trajectories of simulated Newton mechanics systems with both full and partially observed data, as well as the equilibrium state of small molecules (molecular conformation) evolving as a statistical mechanics system. Experimental results across multiple tasks demonstrate that our model achieves best or competitive performance on baseline models in various types of datasets.

TESSERACT: Gradient Flip Score to Secure Federated Learning Against Model Poisoning Attacks

Federated learning---multi-party, distributed learning in a decentralized environment---is vulnerable to model poisoning attacks, even more so than centralized learning approaches. This is because malicious clients can collude and send in carefully tailored model updates to make the global model inaccurate. This motivated the development of Byzantine-resilient federated learning algorithms, such as Krum, Bulyan, FABA, and FoolsGold. However, a recently developed untargeted model poisoning attack showed that all prior defenses can be bypassed. The attack uses the intuition that simply by changing the sign of the gradient updates that the optimizer is computing, for a set of malicious clients, a model can be diverted from the optima to increase the test error rate. In this work, we develop TESSERACT---a defense against this directed deviation attack, a state-of-the-art model poisoning attack. TESSERACT is based on a simple intuition that in a federated learning setting, certain patterns of gradient flips are indicative of an attack. This intuition is remarkably stable across different learning algorithms, models, and datasets. TESSERACT assigns reputation scores to the participating clients based on their behavior during the training phase and then takes a weighted contribution of the clients. We show that TESSERACT provides robustness against even a white-box version of the attack.

Momentum Doesn't Change the Implicit Bias

The momentum acceleration technique is widely adopted in many optimization algorithms. However, the theoretical understanding of how the momentum affects the generalization performance of the optimization algorithms is still unknown. In this paper, we answer this question through analyzing the implicit bias of momentum-based optimization. We prove that both SGD with momentum and Adam converge to the $L_2$ max-margin solution for exponential-tailed loss, which is the same as vanilla gradient descent. That means, these optimizers with momentum acceleration still converge to a model with low complexity, which provides guarantees on their generalization. Technically, to overcome the difficulty brought by the error accumulation in analyzing the momentum, we construct new Lyapunov functions as a tool to analyze the gap between the model parameter and the max-margin solution.

Contextual Fine-to-Coarse Distillation for Coarse-grained Response Selection in Open-Domain Conversations

We study the problem of coarse-grained response selection in retrieval-based dialogue systems. The problem is equally important with fine-grained response selection, but is less explored in existing literature. In this paper, we propose a Contextual Fine-to-Coarse (CFC) distilled model for coarse-grained response selection in open-domain conversations. In our CFC model, dense representations of query, candidate response and corresponding context is learned based on the multi-tower architecture, and more expressive knowledge learned from the one-tower architecture (fine-grained) is distilled into the multi-tower architecture (coarse-grained) to enhance the performance of the retriever. To evaluate the performance of our proposed model, we construct two new datasets based on the Reddit comments dump and Twitter corpus. Extensive experimental results on the two datasets show that the proposed methods achieve a significant improvement over all evaluation metrics compared with traditional baseline methods.

Tele-Operated Oropharyngeal Swab (TOOS) RobotEnabled by TSS Soft Hand for Safe and EffectiveCOVID-19 OP Sampling

The COVID-19 pandemic has imposed serious challenges in multiple perspectives of human life. To diagnose COVID-19, oropharyngeal swab (OP SWAB) sampling is generally applied for viral nucleic acid (VNA) specimen collection. However, manual sampling exposes medical staff to a high risk of infection. Robotic sampling is promising to mitigate this risk to the minimum level, but traditional robot suffers from safety, cost, and control complexity issues for wide-scale deployment. In this work, we present soft robotic technology is promising to achieve robotic OP swab sampling with excellent swab manipulability in a confined oral space and works as dexterous as existing manual approach. This is enabled by a novel Tstone soft (TSS) hand, consisting of a soft wrist and a soft gripper, designed from human sampling observation and bio-inspiration. TSS hand is in a compact size, exerts larger workspace, and achieves comparable dexterity compared to human hand. The soft wrist is capable of agile omnidirectional bending with adjustable stiffness. The terminal soft gripper is effective for disposable swab pinch and replacement. The OP sampling force is easy to be maintained in a safe and comfortable range (throat sampling comfortable region) under a hybrid motion and stiffness virtual fixture-based controller. A dedicated 3 DOFs RCM platform is used for TSS hand global positioning. Design, modeling, and control of the TSS hand are discussed in detail with dedicated experimental validations. A sampling test based on human tele-operation is processed on the oral cavity model with excellent success rate. The proposed TOOS robot demonstrates a highly promising solution for tele-operated, safe, cost-effective, and quick deployable COVID-19 OP swab sampling.

Online Influence Maximization with Node-level Feedback Using Standard Offline Oracles

We study the online influence maximization (OIM) problem in social networks, where in multiple rounds the learner repeatedly chooses seed nodes to generate cascades, observes the cascade feedback, and gradually learns the best seeds that generate the largest cascade. We focus on two major challenges in this paper. First, we work with node-level feedback instead of edge-level feedback. The edge-level feedback reveals all edges that pass through information in a cascade, where the node-level feedback only reveals the activated nodes with timestamps. The node-level feedback is arguably more realistic since in practice it is relatively easy to observe who is influenced but very difficult to observe from which relationship (edge) the influence comes from. Second, we use standard offline oracle instead of offline pair-oracle. To compute a good seed set for the next round, an offline pair-oracle finds the best seed set and the best parameters within the confidence region simultaneously, and such an oracle is difficult to compute due to the combinatorial core of OIM problem. So we focus on how to use the standard offline influence maximization oracle which finds the best seed set given the edge parameters as input. In this paper, we resolve these challenges for the two most popular diffusion models, the independent cascade (IC) and the linear threshold (LT) model. For the IC model, the past research only achieves edge-level feedback, while we present the first $\widetilde{O}(\sqrt{T})$-regret algorithm for the node-level feedback. Besides, the algorithm only invokes standard offline oracles. For the LT model, a recent study only provides an OIM solution that meets the first challenge but still requires a pair-oracle. In this paper, we apply a similar technique as in the IC model to replace the pair-oracle with a standard oracle while maintaining $\widetilde{O}(\sqrt{T})$-regret.

End-to-End Conversational Search for Online Shopping with Utterance Transfer

Successful conversational search systems can present natural, adaptive and interactive shopping experience for online shopping customers. However, building such systems from scratch faces real word challenges from both imperfect product schema/knowledge and lack of training dialog data.In this work we first propose ConvSearch, an end-to-end conversational search system that deeply combines the dialog system with search. It leverages the text profile to retrieve products, which is more robust against imperfect product schema/knowledge compared with using product attributes alone. We then address the lack of data challenges by proposing an utterance transfer approach that generates dialogue utterances by using existing dialog from other domains, and leveraging the search behavior data from e-commerce retailer. With utterance transfer, we introduce a new conversational search dataset for online shopping. Experiments show that our utterance transfer method can significantly improve the availability of training dialogue data without crowd-sourcing, and the conversational search system significantly outperformed the best tested baseline.

Real-Time Visual Analysis of High-Volume Social Media Posts

Breaking news and first-hand reports often trend on social media platforms before traditional news outlets cover them. The real-time analysis of posts on such platforms can reveal valuable and timely insights for journalists, politicians, business analysts, and first responders, but the high number and diversity of new posts pose a challenge. In this work, we present an interactive system that enables the visual analysis of streaming social media data on a large scale in real-time. We propose an efficient and explainable dynamic clustering algorithm that powers a continuously updated visualization of the current thematic landscape as well as detailed visual summaries of specific topics of interest. Our parallel clustering strategy provides an adaptive stream with a digestible but diverse selection of recent posts related to relevant topics. We also integrate familiar visual metaphors that are highly interlinked for enabling both explorative and more focused monitoring tasks. Analysts can gradually increase the resolution to dive deeper into particular topics. In contrast to previous work, our system also works with non-geolocated posts and avoids extensive preprocessing such as detecting events. We evaluated our dynamic clustering algorithm and discuss several use cases that show the utility of our system.

Causally Invariant Predictor with Shift-Robustness

This paper proposes an invariant causal predictor that is robust to distribution shift across domains and maximally reserves the transferable invariant information. Based on a disentangled causal factorization, we formulate the distribution shift as soft interventions in the system, which covers a wide range of cases for distribution shift as we do not make prior specifications on the causal structure or the intervened variables. Instead of imposing regularizations to constrain the invariance of the predictor, we propose to predict by the intervened conditional expectation based on the do-operator and then prove that it is invariant across domains. More importantly, we prove that the proposed predictor is the robust predictor that minimizes the worst-case quadratic loss among the distributions of all domains. For empirical learning, we propose an intuitive and flexible estimating method based on data regeneration and present a local causal discovery procedure to guide the regeneration step. The key idea is to regenerate data such that the regenerated distribution is compatible with the intervened graph, which allows us to incorporate standard supervised learning methods with the regenerated data. Experimental results on both synthetic and real data demonstrate the efficacy of our predictor in improving the predictive accuracy and robustness across domains.

Scalable Gaussian Processes for Data-Driven Design using Big Data with Categorical Factors

Scientific and engineering problems often require the use of artificial intelligence to aid understanding and the search for promising designs. While Gaussian processes (GP) stand out as easy-to-use and interpretable learners, they have difficulties in accommodating big datasets, categorical inputs, and multiple responses, which has become a common challenge for a growing number of data-driven design applications. In this paper, we propose a GP model that utilizes latent variables and functions obtained through variational inference to address the aforementioned challenges simultaneously. The method is built upon the latent variable Gaussian process (LVGP) model where categorical factors are mapped into a continuous latent space to enable GP modeling of mixed-variable datasets. By extending variational inference to LVGP models, the large training dataset is replaced by a small set of inducing points to address the scalability issue. Output response vectors are represented by a linear combination of independent latent functions, forming a flexible kernel structure to handle multiple responses that might have distinct behaviors. Comparative studies demonstrate that the proposed method scales well for large datasets with over 10^4 data points, while outperforming state-of-the-art machine learning methods without requiring much hyperparameter tuning. In addition, an interpretable latent space is obtained to draw insights into the effect of categorical factors, such as those associated with building blocks of architectures and element choices in metamaterial and materials design. Our approach is demonstrated for machine learning of ternary oxide materials and topology optimization of a multiscale compliant mechanism with aperiodic microstructures and multiple materials.