Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userDual-view Molecule Pre-training
156
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Inspired by its success in natural language processing and computer vision, pre-training has attracted substantial attention in cheminformatics and bioinformatics, especially for molecule based tasks. A molecule can be represented by either a graph (where atoms are connected by bonds) or a SMILES sequence (where depth-first-search is applied to the molecular graph with specific rules). Existing works on molecule pre-training use either graph representations only or SMILES representations only. In this work, we propose to leverage both the representations and design a new pre-training algorithm, dual-view molecule pre-training (briefly, DMP), that can effectively combine the strengths of both types of molecule representations. The model of DMP consists of two branches: a Transformer branch that takes the SMILES sequence of a molecule as input, and a GNN branch that takes a molecular graph as input. The training of DMP contains three tasks: (1) predicting masked tokens in a SMILES sequence by the Transformer branch, (2) predicting masked atoms in a molecular graph by the GNN branch, and (3) maximizing the consistency between the two high-level representations output by the Transformer and GNN branches separately. After pre-training, we can use either the Transformer branch (this one is recommended according to empirical results), the GNN branch, or both for downstream tasks. DMP is tested on nine molecular property prediction tasks and achieves state-of-the-art performances on seven of them. Furthermore, we test DMP on three retrosynthesis tasks and achieve state-of-the-result on the USPTO-full dataset. Our code will be released soon.
rate research
Read More
Biological screens are plagued by false positive hits resulting from aggregation. Thus, methods to triage small colloidally aggregating molecules (SCAMs) are in high demand. Herein, we disclose a bespoke machine-learning tool to confidently and intelligibly flag such entities. Our data demonstrate an unprecedented utility of machine learning for predicting SCAMs, achieving 80% of correct predictions in a challenging out-of-sample validation. The tool outperformed a panel of expert chemists, who correctly predicted 61 +/- 7% of the same test molecules in a Turing-like test. Further, the computational routine provided insight into molecular features governing aggregation that had remained hidden to expert intuition. Leveraging our tool, we quantify that up to 15-20% of ligands in publicly available chemogenomic databases have the high potential to aggregate at typical screening concentrations, imposing caution in systems biology and drug design programs. Our approach provides a means to augment human intuition, mitigate attrition and a pathway to accelerate future molecular medicine.
We describe a simple pre-training approach for point clouds. It works in three steps: 1. Mask all points occluded in a camera view; 2. Learn an encoder-decoder model to reconstruct the occluded points; 3. Use the encoder weights as initialisation for downstream point cloud tasks. We find that even when we construct a single pre-training dataset (from ModelNet40), this pre-training method improves accuracy across different datasets and encoders, on a wide range of downstream tasks. Specifically, we show that our method outperforms previous pre-training methods in object classification, and both part-based and semantic segmentation tasks. We study the pre-trained features and find that they lead to wide downstream minima, have high transformation invariance, and have activations that are highly correlated with part labels. Code and data are available at: https://github.com/hansen7/OcCo
Accurately predicting the binding affinity between drugs and proteins is an essential step for computational drug discovery. Since graph neural networks (GNNs) have demonstrated remarkable success in various graph-related tasks, GNNs have been considered as a promising tool to improve the binding affinity prediction in recent years. However, most of the existing GNN architectures can only encode the topological graph structure of drugs and proteins without considering the relative spatial information among their atoms. Whereas, different from other graph datasets such as social networks and commonsense knowledge graphs, the relative spatial position and chemical bonds among atoms have significant impacts on the binding affinity. To this end, in this paper, we propose a diStance-aware Molecule graph Attention Network (S-MAN) tailored to drug-target binding affinity prediction. As a dedicated solution, we first propose a position encoding mechanism to integrate the topological structure and spatial position information into the constructed pocket-ligand graph. Moreover, we propose a novel edge-node hierarchical attentive aggregation structure which has edge-level aggregation and node-level aggregation. The hierarchical attentive aggregation can capture spatial dependencies among atoms, as well as fuse the position-enhanced information with the capability of discriminating multiple spatial relations among atoms. Finally, we conduct extensive experiments on two standard datasets to demonstrate the effectiveness of S-MAN.
The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and bonds significantly affect the chemical properties of a molecule, so an expressive model shall be able to exploit both node (atom) and edge (bond) information simultaneously. Guided by this observation, we present Multi-View Graph Neural Network (MV-GNN), a multi-view message passing architecture to enable more accurate predictions of molecular properties. In MV-GNN, we introduce a shared self-attentive readout component and disagreement loss to stabilize the training process. This readout component also renders the whole architecture interpretable. We further boost the expressive power of MV-GNN by proposing a cross-dependent message passing scheme that enhances information communication of the two views, which results in the MV-GNN^cross variant. Lastly, we theoretically justify the expressiveness of the two proposed models in terms of distinguishing non-isomorphism graphs. Extensive experiments demonstrate that MV-GNN models achieve remarkably superior performance over the state-of-the-art models on a variety of challenging benchmarks. Meanwhile, visualization results of the node importance are consistent with prior knowledge, which confirms the interpretability power of MV-GNN models.
Biomedical data are widely accepted in developing prediction models for identifying a specific tumor, drug discovery and classification of human cancers. However, previous studies usually focused on different classifiers, and overlook the class imbalance problem in real-world biomedical datasets. There are a lack of studies on evaluation of data pre-processing techniques, such as resampling and feature selection, on imbalanced biomedical data learning. The relationship between data pre-processing techniques and the data distributions has never been analysed in previous studies. This article mainly focuses on reviewing and evaluating some popular and recently developed resampling and feature selection methods for class imbalance learning. We analyse the effectiveness of each technique from data distribution perspective. Extensive experiments have been done based on five classifiers, four performance measures, eight learning techniques across twenty real-world datasets. Experimental results show that: (1) resampling and feature selection techniques exhibit better performance using support vector machine (SVM) classifier. However, resampling and Feature Selection techniques perform poorly when using C4.5 decision tree and Linear discriminant analysis classifiers; (2) for datasets with different distributions, techniques such as Random undersampling and Feature Selection perform better than other data pre-processing methods with T Location-Scale distribution when using SVM and KNN (K-nearest neighbours) classifiers. Random oversampling outperforms other methods on Negative Binomial distribution using Random Forest classifier with lower level of imbalance ratio; (3) Feature Selection outperforms other data pre-processing methods in most cases, thus, Feature Selection with SVM classifier is the best choice for imbalanced biomedical data learning.
suggested questions
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
