instruction:
In this task, you are given the abstract of a research paper. Your task is to generate a summary of this abstract. Your summary should not be very short, but it's better if it's not more than 30 words.
question:
Deep learning algorithms are increasingly used in modeling chemical processes. However, black box predictions without rationales have limited used in practical applications, such as drug design. To this end, we learn to identify molecular substructures -- rationales -- that are associated with the target chemical property (e.g., toxicity). The rationales are learned in an unsupervised fashion, requiring no additional information beyond the end-to-end task. We formulate this problem as a reinforcement learning problem over the molecular graph, parametrized by two convolution networks corresponding to the rationale selection and prediction based on it, where the latter induces the reward function. We evaluate the approach on two benchmark toxicity datasets. We demonstrate that our model sustains high performance under the additional constraint that predictions strictly follow the rationales. Additionally, we validate the extracted rationales through comparison against those described in chemical literature and through synthetic experiments.
answer:
We use a reinforcement learning over molecular graphs to generate rationales for interpretable molecular property prediction.


question:
Combining domain knowledge models with neural models has been challenging.   End-to-end trained neural models often perform better (lower Mean Square Error) than domain knowledge models or domain/neural combinations, and the combination is inefficient to train.   In this paper, we demonstrate that by composing domain models with machine learning models, by using extrapolative testing sets, and invoking decorrelation objective functions, we create models which can predict more complex systems. The models are interpretable, extrapolative, data-efficient, and capture predictable but complex non-stochastic behavior such as unmodeled degrees of freedom and systemic measurement noise.   We apply this improved modeling paradigm to several simulated systems and an actual physical system in the context of system identification.    Several ways of composing domain models with neural models are examined for time series, boosting, bagging, and auto-encoding on various systems of varying complexity and non-linearity.   Although this work is preliminary, we show that the ability to combine models is a very promising direction for neural modeling.
answer:
Improved modeling of complex systems uses hybrid neural/domain model composition, new decorrelation loss functions and extrapolative test sets 


question:
Deep neural networks are vulnerable to adversarial examples, which becomes one of the most important problems in the development of deep learning. While a lot of efforts have been made in recent years, it is of great significance to perform correct and complete evaluations of the adversarial attack and defense algorithms. In this paper, we establish a comprehensive, rigorous, and coherent benchmark to evaluate adversarial robustness on image classification tasks. After briefly reviewing plenty of representative attack and defense methods, we perform large-scale experiments with two robustness curves as the fair-minded evaluation criteria to fully understand the performance of these methods. Based on the evaluation results, we draw several important findings and provide insights for future research.
answer:

We provide a comprehensive, rigorous, and coherent benchmark to evaluate adversarial robustness of deep learning models.