arXiv subjects

Kexin Huang

Publications and source records attributed to Kexin Huang.

81 records · Page 5Linked to original sources

arXiv2020

DeepPurpose: a Deep Learning Library for Drug-Target Interaction Prediction

Accurate prediction of drug-target interactions (DTI) is crucial for drug discovery. Recently, deep learning (DL) models for show promising performance for DTI prediction. However, these models can be difficult to use for both computer scientists entering the biomedical field and bioinformaticians with limited DL experience. We present DeepPurpose, a comprehensive and easy-to-use deep learning library for DTI prediction. DeepPurpose supports training of customized DTI prediction models by implementing 15 compound and protein encoders and over 50 neural architectures, along with providing many other useful features. We demonstrate state-of-the-art performance of DeepPurpose on several benchmark datasets.

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arXiv2020

ClinicalBERT: Modeling Clinical Notes and Predicting Hospital Readmission

Clinical notes contain information about patients that goes beyond structured data like lab values and medications. However, clinical notes have been underused relative to structured data, because notes are high-dimensional and sparse. This work develops and evaluates representations of clinical notes using bidirectional transformers (ClinicalBERT). ClinicalBERT uncovers high-quality relationships between medical concepts as judged by humans. ClinicalBert outperforms baselines on 30-day hospital readmission prediction using both discharge summaries and the first few days of notes in the intensive care unit. Code and model parameters are available.

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arXiv2020

An Interpretable End-to-end Fine-tuning Approach for Long Clinical Text

Unstructured clinical text in EHRs contains crucial information for applications including decision support, trial matching, and retrospective research. Recent work has applied BERT-based models to clinical information extraction and text classification, given these models' state-of-the-art performance in other NLP domains. However, BERT is difficult to apply to clinical notes because it doesn't scale well to long sequences of text. In this work, we propose a novel fine-tuning approach called SnipBERT. Instead of using entire notes, SnipBERT identifies crucial snippets and then feeds them into a truncated BERT-based model in a hierarchical manner. Empirically, SnipBERT not only has significant predictive performance gain across three tasks but also provides improved interpretability, as the model can identify key pieces of text that led to its prediction.

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arXiv2020

MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning

The efficacy of a drug depends on its binding affinity to the therapeutic target and pharmacokinetics. Deep learning (DL) has demonstrated remarkable progress in predicting drug efficacy. We develop MolDesigner, a human-in-the-loop web user-interface (UI), to assist drug developers leverage DL predictions to design more effective drugs. A developer can draw a drug molecule in the interface. In the backend, more than 17 state-of-the-art DL models generate predictions on important indices that are crucial for a drug's efficacy. Based on these predictions, drug developers can edit the drug molecule and reiterate until satisfaction. MolDesigner can make predictions in real-time with a latency of less than a second.

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arXiv2020

scGNN: scRNA-seq Dropout Imputation via Induced Hierarchical Cell Similarity Graph

Single-cell RNA sequencing provides tremendous insights to understand biological systems. However, the noise from dropout can corrupt the downstream biological analysis. Hence, it is desirable to impute the dropouts accurately. In this work, we propose a simple and powerful dropout imputation method (scGNN) by applying a bottlenecked Graph Convolutional Neural Network on an induced hierarchical cell similarity graph. We show scGNN has competitive performance against state-of-the-art baselines across three datasets and can improve downstream analysis.

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arXiv2020

MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction

Drug target interaction (DTI) prediction is a foundational task for in silico drug discovery, which is costly and time-consuming due to the need of experimental search over large drug compound space. Recent years have witnessed promising progress for deep learning in DTI predictions. However, the following challenges are still open: (1) the sole data-driven molecular representation learning approaches ignore the sub-structural nature of DTI, thus produce results that are less accurate and difficult to explain; (2) existing methods focus on limited labeled data while ignoring the value of massive unlabelled molecular data. We propose a Molecular Interaction Transformer (MolTrans) to address these limitations via: (1) knowledge inspired sub-structural pattern mining algorithm and interaction modeling module for more accurate and interpretable DTI prediction; (2) an augmented transformer encoder to better extract and capture the semantic relations among substructures extracted from massive unlabeled biomedical data. We evaluate MolTrans on real world data and show it improved DTI prediction performance compared to state-of-the-art baselines.

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arXiv2019

Clinical XLNet: Modeling Sequential Clinical Notes and Predicting Prolonged Mechanical Ventilation

Clinical notes contain rich data, which is unexploited in predictive modeling compared to structured data. In this work, we developed a new text representation Clinical XLNet for clinical notes which also leverages the temporal information of the sequence of the notes. We evaluated our models on prolonged mechanical ventilation prediction problem and our experiments demonstrated that Clinical XLNet outperforms the best baselines consistently.

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arXiv2019

CASTER: Predicting Drug Interactions with Chemical Substructure Representation

Adverse drug-drug interactions (DDIs) remain a leading cause of morbidity and mortality. Identifying potential DDIs during the drug design process is critical for patients and society. Although several computational models have been proposed for DDI prediction, there are still limitations: (1) specialized design of drug representation for DDI predictions is lacking; (2) predictions are based on limited labelled data and do not generalize well to unseen drugs or DDIs; and (3) models are characterized by a large number of parameters, thus are hard to interpret. In this work, we develop a ChemicAl SubstrucTurE Representation (CASTER) framework that predicts DDIs given chemical structures of drugs.CASTER aims to mitigate these limitations via (1) a sequential pattern mining module rooted in the DDI mechanism to efficiently characterize functional sub-structures of drugs; (2) an auto-encoding module that leverages both labelled and unlabelled chemical structure data to improve predictive accuracy and generalizability; and (3) a dictionary learning module that explains the prediction via a small set of coefficients which measure the relevance of each input sub-structures to the DDI outcome. We evaluated CASTER on two real-world DDI datasets and showed that it performed better than state-of-the-art baselines and provided interpretable predictions.

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arXiv2018

EpiRL: A Reinforcement Learning Agent to Facilitate Epistasis Detection

Epistasis (gene-gene interaction) is crucial to predicting genetic disease. Our work tackles the computational challenges faced by previous works in epistasis detection by modeling it as a one-step Markov Decision Process where the state is genome data, the actions are the interacted genes, and the reward is an interaction measurement for the selected actions. A reinforcement learning agent using policy gradient method then learns to discover a set of highly interacted genes.

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