Optimization in the latent space of variational autoencoders is a promising approach to generate high-dimensional discrete objects that maximize an expensive black-box property (e.g., drug-likeness in molecular generation, function approximation with arithmetic expressions). However, existing methods lack robustness as they may decide to explore areas of the latent space for which no data was available during training and where the decoder can be unreliable, leading to the generation of unrealistic or invalid objects. We propose to leverage the epistemic uncertainty of the decoder to guide the optimization process. This is not trivial though, as a naive estimation of uncertainty in the high-dimensional and structured settings we consider would result in high estimator variance. To solve this problem, we introduce an importance sampling-based estimator that provides more robust estimates of epistemic uncertainty. Our uncertainty-guided optimization approach does not require modifications of the model architecture nor the training process. It produces samples with a better trade-off between black-box objective and validity of the generated samples, sometimes improving both simultaneously. We illustrate these advantages across several experimental settings in digit generation, arithmetic expression approximation and molecule generation for drug design.

Neural networks are known to be susceptible to adversarial samples: small variations of natural examples crafted to deliberately mislead the models. While they can be easily generated using gradient-based techniques in digital and physical scenarios, they often differ greatly from the actual data distribution of natural images, resulting in a trade-off between strength and stealthiness. In this paper, we propose a novel framework dubbed Diffusion-Based Projected Gradient Descent (Diff-PGD) for generating realistic adversarial samples. By exploiting a gradient guided by a diffusion model, Diff-PGD ensures that adversarial samples remain close to the original data distribution while maintaining their effectiveness. Moreover, our framework can be easily customized for specific tasks such as digital attacks, physical-world attacks, and style-based attacks. Compared with existing methods for generating natural-style adversarial samples, our framework enables the separation of optimizing adversarial loss from other surrogate losses (e.g., content/smoothness/style loss), making it more stable and controllable. Finally, we demonstrate that the samples generated using Diff-PGD have better transferability and anti-purification power than traditional gradient-based methods.

To prove Lemma 2 we start by proving a few inequalities. Since Ais an ( 1, 2,Q)-solver, using Definition 4 and Taylor's expansion, we get for any i [n] and j [k], In this section we present and prove a few auxiliary results which will be used in the proofs our main results. We start with the following standard concentration inequalities. R2, (32) if n clog(1/δ)2, where c > 0 is some absolute constant. The following locality lemma states that the fuzzy k-means function is strictly increasing. Lemma 5. Let (X,P?) be a clustering instance, where P? refers to the optimal solution for the fuzzy k-mean problem (namely, minimizes the objective in (2)). Output: bµj 1: Initialize S φ. 2: for s= 1,2,...,mdo 3: Sample iuniformly at random from [n] and update S S {i}. Next, we analyze the performance of Algorithm 6, which estimates the center of a given cluster using a set of randomly sampled elements. Note that this algorithm is used as a sub-routine in Algorithm 1. Lemma 6 (Estimate of mean using uniform sampling). Let (X,P) be a consistent center-based clustering instance, and let δ (0,1).

The fuzzy or soft k-means objective is a popular generalization of the well-known kmeans problem, extending the clustering capability of the k-means to datasets that are uncertain, vague and otherwise hard to cluster. In this paper, we propose a semisupervised active clustering framework, where the learner is allowed to interact with an oracle (domain expert), asking for the similarity between a certain set of chosen items. We study the query and computational complexities of clustering in this framework. We prove that having a few of such similarity queries enables one to get a polynomial-time approximation algorithm to an otherwise conjecturally NP-hard problem. In particular, we provide algorithms for fuzzy clustering in this setting that ask O(poly(k)logn)similarity queries and run with polynomialtime-complexity, where nis the number of items. The fuzzy k-means objective is nonconvex, with k-means as a special case, and is equivalent to some other generic nonconvex problem such as non-negative matrix factorization. The ubiquitous Lloyd-type algorithms (or alternating-minimization algorithms) can get stuck at a local minima. Our results show that by making few similarity queries, the problem becomes easier to solve. Finally, we test our algorithms over real-world datasets, showing their effectiveness in real-world applications.

Offline reinforcement learning (RL) defines the task of learning from a static logged dataset without continually interacting with the environment. The distribution shift between the learned policy and the behavior policy makes it necessary for the value function to stay conservative such that out-of-distribution (OOD) actions will not be severely overestimated. However, existing approaches, penalizing the unseen actions or regularizing with the behavior policy, are too pessimistic, which suppresses the generalization of the value function and hinders the performance improvement. This paper explores mild but enough conservatism for offline learning while not harming generalization. We propose Mildly Conservative Q-learning (MCQ), where OOD actions are actively trained by assigning them proper pseudo Qvalues. We theoretically show that MCQ induces a policy that behaves at least as well as the behavior policy and no erroneous overestimation will occur for OOD actions. Experimental results on the D4RL benchmarks demonstrate that MCQ achieves remarkable performance compared with prior work. Furthermore, MCQ shows superior generalization ability when transferring from offline to online, and significantly outperforms baselines. Our code is publicly available at https://github.com/dmksjfl/MCQ.