Multi-View Substructure Learning for Drug-Drug Interaction Prediction

Drug-drug interaction (DDI) prediction provides a drug combination strategy for systemically effective treatment. Previous studies usually model drug information constrained on a single view such as the drug itself, leading to incomplete and noisy information, which limits the accuracy of DDI prediction. In this work, we propose a novel multi- view drug substructure network for DDI prediction (MSN-DDI), which learns chemical substructures from both the representations of the single drug (intra-view) and the drug pair (inter-view) simultaneously and utilizes the substructures to update the drug representation iteratively. Comprehensive evaluations demonstrate that MSN-DDI has almost solved DDI prediction for existing drugs by achieving a relatively improved accuracy of 19.32% and an over 99% accuracy under the transductive setting. More importantly, MSN-DDI exhibits better generalization ability to unseen drugs with a relatively improved accuracy of 7.07% under more challenging inductive scenarios. Finally, MSN-DDI improves prediction performance for real-world DDI applications to new drugs.

Better Language Model with Hypernym Class Prediction

Class-based language models (LMs) have been long devised to address context sparsity in $n$-gram LMs. In this study, we revisit this approach in the context of neural LMs. We hypothesize that class-based prediction leads to an implicit context aggregation for similar words and thus can improve generalization for rare words. We map words that have a common WordNet hypernym to the same class and train large neural LMs by gradually annealing from predicting the class to token prediction during training. Empirically, this curriculum learning strategy consistently improves perplexity over various large, highly-performant state-of-the-art Transformer-based models on two datasets, WikiText-103 and Arxiv. Our analysis shows that the performance improvement is achieved without sacrificing performance on rare words. Finally, we document other attempts that failed to yield empirical gains, and discuss future directions for the adoption of class-based LMs on a larger scale.

Direct Molecular Conformation Generation

Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous distance-based methods first predict interatomic distances and then generate conformations based on them, which could result in conflicting distances. In this work, we propose a method that directly predicts the coordinates of atoms. We design a dedicated loss function for conformation generation, which is invariant to roto-translation of coordinates of conformations and permutation of symmetric atoms in molecules. We further design a backbone model that stacks multiple blocks, where each block refines the conformation generated by its preceding block. Our method achieves state-of-the-art results on four public benchmarks: on small-scale GEOM-QM9 and GEOM-Drugs which have $200$K training data, we can improve the previous best matching score by $3.5\%$ and $28.9\%$; on large-scale GEOM-QM9 and GEOM-Drugs which have millions of training data, those two improvements are $47.1\%$ and $36.3\%$. This shows the effectiveness of our method and the great potential of the direct approach. Our code is released at \url{https://github.com/DirectMolecularConfGen/DMCG}.

DenseGAP: Graph-Structured Dense Correspondence Learning with Anchor Points

Establishing dense correspondence between two images is a fundamental computer vision problem, which is typically tackled by matching local feature descriptors. However, without global awareness, such local features are often insufficient for disambiguating similar regions. And computing the pairwise feature correlation across images is both computation-expensive and memory-intensive. To make the local features aware of the global context and improve their matching accuracy, we introduce DenseGAP, a new solution for efficient Dense correspondence learning with a Graph-structured neural network conditioned on Anchor Points. Specifically, we first propose a graph structure that utilizes anchor points to provide sparse but reliable prior on inter- and intra-image context and propagates them to all image points via directed edges. We also design a graph-structured network to broadcast multi-level contexts via light-weighted message-passing layers and generate high-resolution feature maps at low memory cost. Finally, based on the predicted feature maps, we introduce a coarse-to-fine framework for accurate correspondence prediction using cycle consistency. Our feature descriptors capture both local and global information, thus enabling a continuous feature field for querying arbitrary points at high resolution. Through comprehensive ablative experiments and evaluations on large-scale indoor and outdoor datasets, we demonstrate that our method advances the state-of-the-art of correspondence learning on most benchmarks.

Backdoor Attack through Frequency Domain

Backdoor attacks have been shown to be a serious threat against deep learning systems such as biometric authentication and autonomous driving. An effective backdoor attack could enforce the model misbehave under certain predefined conditions, i.e., triggers, but behave normally otherwise. However, the triggers of existing attacks are directly injected in the pixel space, which tend to be detectable by existing defenses and visually identifiable at both training and inference stages. In this paper, we propose a new backdoor attack FTROJAN through trojaning the frequency domain. The key intuition is that triggering perturbations in the frequency domain correspond to small pixel-wise perturbations dispersed across the entire image, breaking the underlying assumptions of existing defenses and making the poisoning images visually indistinguishable from clean ones. We evaluate FTROJAN in several datasets and tasks showing that it achieves a high attack success rate without significantly degrading the prediction accuracy on benign inputs. Moreover, the poisoning images are nearly invisible and retain high perceptual quality. We also evaluate FTROJAN against state-of-the-art defenses as well as several adaptive defenses that are designed on the frequency domain. The results show that FTROJAN can robustly elude or significantly degenerate the performance of these defenses.

Diverse Distributions of Self-Supervised Tasks for Meta-Learning in NLP

Meta-learning considers the problem of learning an efficient learning process that can leverage its past experience to accurately solve new tasks. However, the efficacy of meta-learning crucially depends on the distribution of tasks available for training, and this is often assumed to be known a priori or constructed from limited supervised datasets. In this work, we aim to provide task distributions for meta-learning by considering self-supervised tasks automatically proposed from unlabeled text, to enable large-scale meta-learning in NLP. We design multiple distributions of self-supervised tasks by considering important aspects of task diversity, difficulty, type, domain, and curriculum, and investigate how they affect meta-learning performance. Our analysis shows that all these factors meaningfully alter the task distribution, some inducing significant improvements in downstream few-shot accuracy of the meta-learned models. Empirically, results on 20 downstream tasks show significant improvements in few-shot learning -- adding up to +4.2% absolute accuracy (on average) to the previous unsupervised meta-learning method, and perform comparably to supervised methods on the FewRel 2.0 benchmark.

Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer

The identification of active binding drugs for target proteins (termed as drug-target interaction prediction) is the key challenge in virtual screening, which plays an essential role in drug discovery. Although recent deep learning-based approaches achieved better performance than molecular docking, existing models often neglect certain aspects of the intermolecular information, hindering the performance of prediction. We recognize this problem and propose a novel approach named Intermolecular Graph Transformer (IGT) that employs a dedicated attention mechanism to model intermolecular information with a three-way Transformer-based architecture. IGT outperforms state-of-the-art approaches by 9.1% and 20.5% over the second best for binding activity and binding pose prediction respectively, and shows superior generalization ability to unseen receptor proteins. Furthermore, IGT exhibits promising drug screening ability against SARS-CoV-2 by identifying 83.1% active drugs that have been validated by wet-lab experiments with near-native predicted binding poses.

Towards Lifelong Learning of Multilingual Text-To-Speech Synthesis

This work presents a lifelong learning approach to train a multilingual Text-To-Speech (TTS) system, where each language was seen as an individual task and was learned sequentially and continually. It does not require pooled data from all languages altogether, and thus alleviates the storage and computation burden. One of the challenges of lifelong learning methods is "catastrophic forgetting": in TTS scenario it means that model performance quickly degrades on previous languages when adapted to a new language. We approach this problem via a data-replay-based lifelong learning method. We formulate the replay process as a supervised learning problem, and propose a simple yet effective dual-sampler framework to tackle the heavily language-imbalanced training samples. Through objective and subjective evaluations, we show that this supervised learning formulation outperforms other gradient-based and regularization-based lifelong learning methods, achieving 43% Mel-Cepstral Distortion reduction compared to a fine-tuning baseline.

Bringing Structure into Summaries: a Faceted Summarization Dataset for Long Scientific Documents

Faceted summarization provides briefings of a document from different perspectives. Readers can quickly comprehend the main points of a long document with the help of a structured outline. However, little research has been conducted on this subject, partially due to the lack of large-scale faceted summarization datasets. In this study, we present FacetSum, a faceted summarization benchmark built on Emerald journal articles, covering a diverse range of domains. Different from traditional document-summary pairs, FacetSum provides multiple summaries, each targeted at specific sections of a long document, including the purpose, method, findings, and value. Analyses and empirical results on our dataset reveal the importance of bringing structure into summaries. We believe FacetSum will spur further advances in summarization research and foster the development of NLP systems that can leverage the structured information in both long texts and summaries.