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Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset, often unavailable in real-world generation tasks. In this work, we propose a new retrieval-based framework for controllable molecule generation. We use a small set of exemplar molecules, i.e., those that (partially) satisfy the design criteria, to steer the pre-trained generative model towards synthesizing molecules that satisfy the given design criteria. We design a retrieval mechanism that retrieves and fuses the exemplar molecules with the input molecule, which is trained by a new self-supervised objective that predicts the nearest neighbor of the input molecule. We also propose an iterative refinement process to dynamically update the generated molecules and retrieval database for better generalization. Our approach is agnostic to the choice of generative models and requires no task-specific fine-tuning. On various tasks ranging from simple design criteria to a challenging real-world scenario for designing lead compounds that bind to the SARS-CoV-2 main protease, we demonstrate our approach extrapolates well beyond the retrieval database, and achieves better performance and wider applicability than previous methods. 

In Autonomous Driving (AD) systems, perception is both security and safety critical. Despite various prior studies on its security issues, all of them only consider attacks on cameraor LiDAR-based AD perception alone. However, production AD systems today predominantly adopt a Multi-Sensor Fusion (MSF) based design, which in principle can be more robust against these attacks under the assumption that not all fusion sources are (or can be) attacked at the same time. In this paper, we present the first study of security issues of MSF-based perception in AD systems. We directly challenge the basic MSF design assumption above by exploring the possibility of attacking all fusion sources simultaneously. This allows us for the first time to understand how much security guarantee MSF can fundamentally provide as a general defense strategy for AD perception. We formulate the attack as an optimization problem to generate a physically-realizable, adversarial 3D-printed object that misleads an AD system to fail in detecting it and thus crash into it. To systematically generate such a physical-world attack, we propose a novel attack pipeline that addresses two main design challenges: (1) non-differentiable target camera and LiDAR sensing systems, and (2) non-differentiable cell-level aggregated features popularly used in LiDAR-based AD perception. We evaluate our attack on MSF algorithms included in representative open-source industry-grade AD systems in real-world driving scenarios. Our results show that the attack achieves over 90% success rate across different object types and MSF algorithms. Our attack is also found stealthy, robust to victim positions, transferable across MSF algorithms, and physical-world realizable after being 3D-printed and captured by LiDAR and camera devices. To concretely assess the end-to-end safety impact, we further perform simulation evaluation and show that it can cause a 100% vehicle collision rate for an industry-grade AD system. We also evaluate and discuss defense strategies. 

Machine learning (ML) techniques are increasingly common in security applications, such as malware and intrusion detection. However, ML models are often susceptible to evasion attacks, in which an adversary makes changes to the input (such as malware) in order to avoid being detected. A conventional approach to evaluate ML robustness to such attacks, as well as to design robust ML, is by considering simplified feature-space models of attacks, where the attacker changes ML features directly to effect evasion, while minimizing or constraining the magnitude of this change. We investigate the effectiveness of this approach to designing robust ML in the face of attacks that can be realized in actual malware (realizable attacks). We demonstrate that in the context of structure-based PDF malware detection, such techniques appear to have limited effectiveness, but they are effective with content-based detectors. In either case, we show that augmenting the feature space models with conserved features (those that cannot be unilaterally modified without compromising malicious functionality) significantly improves performance. Finally, we show that feature space models enable generalized robustness when faced with a variety of realizable attacks, as compared to classifiers which are tuned to be robust to a specific realizable attack. 

Recent studies show that the state-of-the-art deep neural networks (DNNs) are vulnerable to adversarial examples, resulting from small-magnitude perturbations added to the input. Given that that emerging physical systems are using DNNs in safety-critical situations, adversarial examples could mislead these systems and cause dangerous situations. Therefore, understanding adversarial examples in the physical world is an important step towards developing resilient learning algorithms. We propose a general attack algorithm, Robust Physical Perturbations (RP2), to generate robust visual adversarial perturbations under different physical conditions. Using the real-world case of road sign classification, we show that adversarial examples generated using RP2 achieve high targeted misclassification rates against standard-architecture road sign classifiers in the physical world under various environmental conditions, including viewpoints. Due to the current lack of a standardized testing method, we propose a two-stage evaluation methodology for robust physical adversarial examples consisting of lab and field tests. Using this methodology, we evaluate the efficacy of physical adversarial manipulations on real objects. With a perturbation in the form of only black and white stickers, we attack a real stop sign, causing targeted misclassification in 100% of the images obtained in lab settings, and in 84.8% of the captured video frames obtained on a moving vehicle (field test) for the target classifier. 

Recent studies show that the state-of-the-art deep neural networks (DNNs) are vulnerable to adversarial examples, resulting from small-magnitude perturbations added to the input. Given that that emerging physical systems are using DNNs in safety-critical situations, adversarial examples could mislead these systems and cause dangerous situations. Therefore, understanding adversarial examples in the physical world is an important step towards developing resilient learning algorithms. We propose a general attack algorithm, Robust Physical Perturbations (RP 2 ), to generate robust visual adversarial perturbations under different physical conditions. Using the real-world case of road sign classification, we show that adversarial examples generated using RP 2 achieve high targeted misclassification rates against standard-architecture road sign classifiers in the physical world under various environmental conditions, including viewpoints. Due to the current lack of a standardized testing method, we propose a two-stage evaluation methodology for robust physical adversarial examples consisting of lab and field tests. Using this methodology, we evaluate the efficacy of physical adversarial manipulations on real objects. With a perturbation in the form of only black and white stickers, we attack a real stop sign, causing targeted misclassification in 100% of the images obtained in lab settings, and in 84.8% of the captured video frames obtained on a moving vehicle (field test) for the target classifier.