Uncertainty-aware Mixed-variable Machine Learning for Materials Design

Data-driven design shows the promise of accelerating materials discovery but is challenging due to the prohibitive cost of searching the vast design space of chemistry, structure, and synthesis methods. Bayesian Optimization (BO) employs uncertainty-aware machine learning models to select promising designs to evaluate, hence reducing the cost. However, BO with mixed numerical and categorical variables, which is of particular interest in materials design, has not been well studied. In this work, we survey frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables. We then conduct a systematic comparative study of their performances in BO using a popular representative model from each group, the random forest-based Lolo model (frequentist) and the latent variable Gaussian process model (Bayesian). We examine the efficacy of the two models in the optimization of mathematical functions, as well as properties of structural and functional materials, where we observe performance differences as related to problem dimensionality and complexity. By investigating the machine learning models' predictive and uncertainty estimation capabilities, we provide interpretations of the observed performance differences. Our results provide practical guidance on choosing between frequentist and Bayesian uncertainty-aware machine learning models for mixed-variable BO in materials design.

Model-Free 3D Shape Control of Deformable Objects Using Novel Features Based on Modal Analysis

Shape control of deformable objects is a challenging and important robotic problem. This paper proposes a model-free controller using novel 3D global deformation features based on modal analysis. Unlike most existing controllers using geometric features, our controller employs a physically-based deformation feature by decoupling 3D global deformation into low-frequency mode shapes. Although modal analysis is widely adopted in computer vision and simulation, it has not been used in robotic deformation control. We develop a new model-free framework for modal-based deformation control under robot manipulation. Physical interpretation of mode shapes enables us to formulate an analytical deformation Jacobian matrix mapping the robot manipulation onto changes of the modal features. In the Jacobian matrix, unknown geometry and physical properties of the object are treated as low-dimensional modal parameters which can be used to linearly parameterize the closed-loop system. Thus, an adaptive controller with proven stability can be designed to deform the object while online estimating the modal parameters. Simulations and experiments are conducted using linear, planar, and solid objects under different settings. The results not only confirm the superior performance of our controller but also demonstrate its advantages over the baseline method.

Normalized/Clipped SGD with Perturbation for Differentially Private Non-Convex Optimization

By ensuring differential privacy in the learning algorithms, one can rigorously mitigate the risk of large models memorizing sensitive training data. In this paper, we study two algorithms for this purpose, i.e., DP-SGD and DP-NSGD, which first clip or normalize \textit{per-sample} gradients to bound the sensitivity and then add noise to obfuscate the exact information. We analyze the convergence behavior of these two algorithms in the non-convex optimization setting with two common assumptions and achieve a rate $\mathcal{O}\left(\sqrt[4]{\frac{d\log(1/\delta)}{N^2\epsilon^2}}\right)$ of the gradient norm for a $d$-dimensional model, $N$ samples and $(\epsilon,\delta)$-DP, which improves over previous bounds under much weaker assumptions. Specifically, we introduce a regularizing factor in DP-NSGD and show that it is crucial in the convergence proof and subtly controls the bias and noise trade-off. Our proof deliberately handles the per-sample gradient clipping and normalization that are specified for the private setting. Empirically, we demonstrate that these two algorithms achieve similar best accuracy while DP-NSGD is comparatively easier to tune than DP-SGD and hence may help further save the privacy budget when accounting the tuning effort.

Pure Exploration of Causal Bandits

Causal bandit problem integrates causal inference with multi-armed bandits. The pure exploration of causal bandits is the following online learning task: given a causal graph with unknown causal inference distributions, in each round we can choose to either intervene one variable or do no intervention, and observe the random outcomes of all random variables, with the goal that using as few rounds as possible, we can output an intervention that gives the best (or almost best) expected outcome on the reward variable $Y$ with probability at least $1-\delta$, where $\delta$ is a given confidence level. We provide first gap-dependent fully adaptive pure exploration algorithms on three types of causal models including parallel graphs, general graphs with small number of backdoor parents, and binary generalized linear models. Our algorithms improve both prior causal bandit algorithms, which are not adaptive to reward gaps, and prior adaptive pure exploration algorithms, which do not utilize the special features of causal bandits.

Combinatorial Causal Bandits

In combinatorial causal bandits (CCB), the learning agent chooses at most $K$ variables in each round to intervene, collects feedback from the observed variables, with the goal of minimizing expected regret on the target variable $Y$. Different from all prior studies on causal bandits, CCB needs to deal with exponentially large action space. We study under the context of binary generalized linear models (BGLMs) with a succinct parametric representation of the causal models. We present the algorithm BGLM-OFU for Markovian BGLMs (i.e. no hidden variables) based on the maximum likelihood estimation method, and show that it achieves $O(\sqrt{T}\log T)$ regret, where $T$ is the time horizon. For the special case of linear models with hidden variables, we apply causal inference techniques such as the do-calculus to convert the original model into a Markovian model, and then show that our BGLM-OFU algorithm and another algorithm based on the linear regression both solve such linear models with hidden variables. Our novelty includes (a) considering the combinatorial intervention action space, (b) considering general causal models including ones with hidden variables, (c) integrating and adapting techniques from diverse studies such as generalized linear bandits and online influence maximization, and (d) not relying on unrealistic assumptions such as knowing the joint distribution of the parents of $Y$ under all interventions used in some prior studies.

Tiered Reinforcement Learning: Pessimism in the Face of Uncertainty and Constant Regret

We propose a new learning framework that captures the tiered structure of many real-world user-interaction applications, where the users can be divided into two groups based on their different tolerance on exploration risks and should be treated separately. In this setting, we simultaneously maintain two policies $\pi^{\text{O}}$ and $\pi^{\text{E}}$: $\pi^{\text{O}}$ ("O" for "online") interacts with more risk-tolerant users from the first tier and minimizes regret by balancing exploration and exploitation as usual, while $\pi^{\text{E}}$ ("E" for "exploit") exclusively focuses on exploitation for risk-averse users from the second tier utilizing the data collected so far. An important question is whether such a separation yields advantages over the standard online setting (i.e., $\pi^{\text{E}}=\pi^{\text{O}}$) for the risk-averse users. We individually consider the gap-independent vs.~gap-dependent settings. For the former, we prove that the separation is indeed not beneficial from a minimax perspective. For the latter, we show that if choosing Pessimistic Value Iteration as the exploitation algorithm to produce $\pi^{\text{E}}$, we can achieve a constant regret for risk-averse users independent of the number of episodes $K$, which is in sharp contrast to the $\Omega(\log K)$ regret for any online RL algorithms in the same setting, while the regret of $\pi^{\text{O}}$ (almost) maintains its online regret optimality and does not need to compromise for the success of $\pi^{\text{E}}$.

Mutual Distillation Learning Network for Trajectory-User Linking

Trajectory-User Linking (TUL), which links trajectories to users who generate them, has been a challenging problem due to the sparsity in check-in mobility data. Existing methods ignore the utilization of historical data or rich contextual features in check-in data, resulting in poor performance for TUL task. In this paper, we propose a novel Mutual distillation learning network to solve the TUL problem for sparse check-in mobility data, named MainTUL. Specifically, MainTUL is composed of a Recurrent Neural Network (RNN) trajectory encoder that models sequential patterns of input trajectory and a temporal-aware Transformer trajectory encoder that captures long-term time dependencies for the corresponding augmented historical trajectories. Then, the knowledge learned on historical trajectories is transferred between the two trajectory encoders to guide the learning of both encoders to achieve mutual distillation of information. Experimental results on two real-world check-in mobility datasets demonstrate the superiority of MainTUL against state-of-the-art baselines. The source code of our model is available at https://github.com/Onedean/MainTUL.

DxFormer: A Decoupled Automatic Diagnostic System Based on Decoder-Encoder Transformer with Dense Symptom Representations

Diagnosis-oriented dialogue system queries the patient's health condition and makes predictions about possible diseases through continuous interaction with the patient. A few studies use reinforcement learning (RL) to learn the optimal policy from the joint action space of symptoms and diseases. However, existing RL (or Non-RL) methods cannot achieve sufficiently good prediction accuracy, still far from its upper limit. To address the problem, we propose a decoupled automatic diagnostic framework DxFormer, which divides the diagnosis process into two steps: symptom inquiry and disease diagnosis, where the transition from symptom inquiry to disease diagnosis is explicitly determined by the stopping criteria. In DxFormer, we treat each symptom as a token, and formalize the symptom inquiry and disease diagnosis to a language generation model and a sequence classification model respectively. We use the inverted version of Transformer, i.e., the decoder-encoder structure, to learn the representation of symptoms by jointly optimizing the reinforce reward and cross entropy loss. Extensive experiments on three public real-world datasets prove that our proposed model can effectively learn doctors' clinical experience and achieve the state-of-the-art results in terms of symptom recall and diagnostic accuracy.

Time-Series Domain Adaptation via Sparse Associative Structure Alignment: Learning Invariance and Variance

Domain adaptation on time-series data is often encountered in the industry but received limited attention in academia. Most of the existing domain adaptation methods for time-series data borrow the ideas from the existing methods for non-time series data to extract the domain-invariant representation. However, two peculiar difficulties to time-series data have not been solved. 1) It is not a trivial task to model the domain-invariant and complex dependence among different timestamps. 2) The domain-variant information is important but how to leverage them is almost underexploited. Fortunately, the stableness of causal structures among different domains inspires us to explore the structures behind the time-series data. Based on this inspiration, we investigate the domain-invariant unweighted sparse associative structures and the domain-variant strengths of the structures. To achieve this, we propose Sparse Associative structure alignment by learning Invariance and Variance (SASA-IV in short), a model that simultaneously aligns the invariant unweighted spare associative structures and considers the variant information for time-series unsupervised domain adaptation. Technologically, we extract the domain-invariant unweighted sparse associative structures with a unidirectional alignment restriction and embed the domain-variant strengths via a well-designed autoregressive module. Experimental results not only testify that our model yields state-of-the-art performance on three real-world datasets but also provide some insightful discoveries on knowledge transfer.

DialogVED: A Pre-trained Latent Variable Encoder-Decoder Model for Dialog Response Generation

Dialog response generation in open domain is an important research topic where the main challenge is to generate relevant and diverse responses. In this paper, we propose a new dialog pre-training framework called DialogVED, which introduces continuous latent variables into the enhanced encoder-decoder pre-training framework to increase the relevance and diversity of responses. With the help of a large dialog corpus (Reddit), we pre-train the model using the following 4 tasks, used in training language models (LMs) and Variational Autoencoders (VAEs) literature: 1) masked language model; 2) response generation; 3) bag-of-words prediction; and 4) KL divergence reduction. We also add additional parameters to model the turn structure in dialogs to improve the performance of the pre-trained model. We conduct experiments on PersonaChat, DailyDialog, and DSTC7-AVSD benchmarks for response generation. Experimental results show that our model achieves the new state-of-the-art results on all these datasets.