Minghao Guo

Michael Sun, Alston Lo, Minghao Guo et al.

Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing inspiration from syntax-guided synthesis approaches, we decouple the syntactic skeleton from the semantics of a synthetic tree to create a bilevel framework for reasoning about the combinatorial space of synthesis pathways. Given a molecule we aim to generate analogs for, we iteratively refine its skeletal characteristics via Markov Chain Monte Carlo simulations over the space of syntactic skeletons. Given a black-box oracle to optimize, we formulate a joint design space over syntactic templates and molecular descriptors and introduce evolutionary algorithms that optimize both syntactic and semantic dimensions synergistically. Our key insight is that once the syntactic skeleton is set, we can amortize over the search complexity of deriving the program's semantics by training policies to fully utilize the fixed horizon Markov Decision Process imposed by the syntactic template. We demonstrate performance advantages of our bilevel framework for synthesizable analog generation and synthesizable molecule design. Notably, our approach offers the user explicit control over the resources required to perform synthesis and biases the design space towards simpler solutions, making it particularly promising for autonomous synthesis platforms. Code is at https://github.com/shiningsunnyday/SynthesisNet.

Zhaoyang Lyu, Minghao Guo, Tong Wu et al.

Recent works have shown that interval bound propagation (IBP) can be used to train verifiably robust neural networks. Reseachers observe an intriguing phenomenon on these IBP trained networks: CROWN, a bounding method based on tight linear relaxation, often gives very loose bounds on these networks. We also observe that most neurons become dead during the IBP training process, which could hurt the representation capability of the network. In this paper, we study the relationship between IBP and CROWN, and prove that CROWN is always tighter than IBP when choosing appropriate bounding lines. We further propose a relaxed version of CROWN, linear bound propagation (LBP), that can be used to verify large networks to obtain lower verified errors than IBP. We also design a new activation function, parameterized ramp function (ParamRamp), which has more diversity of neuron status than ReLU. We conduct extensive experiments on MNIST, CIFAR-10 and Tiny-ImageNet with ParamRamp activation and achieve state-of-the-art verified robustness. Code and the appendix are available at https://github.com/ZhaoyangLyu/VerifiablyRobustNN.

Michael Sun, Minghao Guo, Weize Yuan et al.

Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully designed using known substructures. We propose a data-efficient and interpretable model for representing and reasoning over such molecules in terms of graph grammars that explicitly describe the hierarchical design space featuring motifs to be the design basis. We present a novel representation in the form of random walks over the design space, which facilitates both molecule generation and property prediction. We demonstrate clear advantages over existing methods in terms of performance, efficiency, and synthesizability of predicted molecules, and we provide detailed insights into the method's chemical interpretability.

Chen Lin, Minghao Guo, Chuming Li et al.

Data augmentation is critical to the success of modern deep learning techniques. In this paper, we propose Online Hyper-parameter Learning for Auto-Augmentation (OHL-Auto-Aug), an economical solution that learns the augmentation policy distribution along with network training. Unlike previous methods on auto-augmentation that search augmentation strategies in an offline manner, our method formulates the augmentation policy as a parameterized probability distribution, thus allowing its parameters to be optimized jointly with network parameters. Our proposed OHL-Auto-Aug eliminates the need of re-training and dramatically reduces the cost of the overall search process, while establishes significantly accuracy improvements over baseline models. On both CIFAR-10 and ImageNet, our method achieves remarkable on search accuracy, 60x faster on CIFAR-10 and 24x faster on ImageNet, while maintaining competitive accuracies.