TASK DEFINITION: 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.
PROBLEM: 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.

SOLUTION: We use a reinforcement learning over molecular graphs to generate rationales for interpretable molecular property prediction.

PROBLEM: The training of deep neural networks with Stochastic Gradient Descent (SGD) with a large learning rate or a small batch-size typically ends in flat regions of the weight space, as indicated by small eigenvalues of the Hessian of the training loss. This was found to correlate with a good final generalization performance. In this paper we extend previous work by investigating the curvature of the loss surface along the whole training trajectory, rather than only at the endpoint. We find that initially SGD visits increasingly sharp regions, reaching a maximum sharpness determined by both the learning rate and the batch-size of SGD. At this peak value SGD starts to fail to minimize the loss along directions in the loss surface corresponding to the largest curvature (sharpest directions). To further investigate the effect of these dynamics in the training process, we study a variant of SGD using a reduced learning rate along the sharpest directions which we show can improve training speed while finding both sharper and better generalizing solution, compared to vanilla SGD. Overall, our results show that the SGD dynamics in the subspace of the sharpest directions influence the regions that SGD steers to (where larger learning rate or smaller batch size result in wider regions visited), the overall training speed, and the generalization ability of the final model.

SOLUTION: SGD is steered early on in training towards a region in which its step is too large compared to curvature, which impacts the rest of training.

PROBLEM: RNNs have been shown to be excellent models for sequential data and in particular for session-based user behavior. The use of RNNs provides impressive performance benefits over classical methods in session-based recommendations. In this work we introduce a novel ranking loss function tailored for RNNs in recommendation settings. The better performance of such loss over alternatives, along with further tricks and improvements described in this work, allow to achieve an overall improvement of up to 35% in terms of MRR and Recall@20 over previous session-based RNN solutions and up to 51% over classical collaborative filtering approaches. Unlike data augmentation-based improvements, our method does not increase training times significantly.

SOLUTION:
Improving session-based recommendations with RNNs (GRU4Rec) by 35% using newly designed loss functions and sampling.