Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning

Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure, but rather determined from the equilibrium distribution of structures. Traditional methods for obtaining these distributions, such as molecular dynamics simulation, are computationally expensive and often intractable. In this paper, we introduce a novel deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems. Inspired by the annealing process in thermodynamics, DiG employs deep neural networks to transform a simple distribution towards the equilibrium distribution, conditioned on a descriptor of a molecular system, such as a chemical graph or a protein sequence. This framework enables efficient generation of diverse conformations and provides estimations of state densities. We demonstrate the performance of DiG on several molecular tasks, including protein conformation sampling, ligand structure sampling, catalyst-adsorbate sampling, and property-guided structure generation. DiG presents a significant advancement in methodology for statistically understanding molecular systems, opening up new research opportunities in molecular science.

Predicting Lung Nodule Malignancies by Combining Deep Convolutional Neural Network and Handcrafted Features

To predict lung nodule malignancy with a high sensitivity and specificity, we propose a fusion algorithm that combines handcrafted features (HF) into the features learned at the output layer of a 3D deep convolutional neural network (CNN). First, we extracted twenty-nine handcrafted features, including nine intensity features, eight geometric features, and twelve texture features based on grey-level co-occurrence matrix (GLCM) averaged from thirteen directions. We then trained 3D CNNs modified from three state-of-the-art 2D CNN architectures (AlexNet, VGG-16 Net and Multi-crop Net) to extract the CNN features learned at the output layer. For each 3D CNN, the CNN features combined with the 29 handcrafted features were used as the input for the support vector machine (SVM) coupled with the sequential forward feature selection (SFS) method to select the optimal feature subset and construct the classifiers. The fusion algorithm takes full advantage of the handcrafted features and the highest level CNN features learned at the output layer. It can overcome the disadvantage of the handcrafted features that may not fully reflect the unique characteristics of a particular lesion by combining the intrinsic CNN features. Meanwhile, it also alleviates the requirement of a large scale annotated dataset for the CNNs based on the complementary of handcrafted features. The patient cohort includes 431 malignant nodules and 795 benign nodules extracted from the LIDC/IDRI database. For each investigated CNN architecture, the proposed fusion algorithm achieved the highest AUC, accuracy, sensitivity, and specificity scores among all competitive classification models.

Constructing multi-modality and multi-classifier radiomics predictive models through reliable classifier fusion

Radiomics aims to extract and analyze large numbers of quantitative features from medical images and is highly promising in staging, diagnosing, and predicting outcomes of cancer treatments. Nevertheless, several challenges need to be addressed to construct an optimal radiomics predictive model. First, the predictive performance of the model may be reduced when features extracted from an individual imaging modality are blindly combined into a single predictive model. Second, because many different types of classifiers are available to construct a predictive model, selecting an optimal classifier for a particular application is still challenging. In this work, we developed multi-modality and multi-classifier radiomics predictive models that address the aforementioned issues in currently available models. Specifically, a new reliable classifier fusion strategy was proposed to optimally combine output from different modalities and classifiers. In this strategy, modality-specific classifiers were first trained, and an analytic evidential reasoning (ER) rule was developed to fuse the output score from each modality to construct an optimal predictive model. One public data set and two clinical case studies were performed to validate model performance. The experimental results indicated that the proposed ER rule based radiomics models outperformed the traditional models that rely on a single classifier or simply use combined features from different modalities.

Polarimetric Hierarchical Semantic Model and Scattering Mechanism Based PolSAR Image Classification

For polarimetric SAR (PolSAR) image classification, it is a challenge to classify the aggregated terrain types, such as the urban area, into semantic homogenous regions due to sharp bright-dark variations in intensity. The aggregated terrain type is formulated by the similar ground objects aggregated together. In this paper, a polarimetric hierarchical semantic model (PHSM) is firstly proposed to overcome this disadvantage based on the constructions of a primal-level and a middle-level semantic. The primal-level semantic is a polarimetric sketch map which consists of sketch segments as the sparse representation of a PolSAR image. The middle-level semantic is a region map which can extract semantic homogenous regions from the sketch map by exploiting the topological structure of sketch segments. Mapping the region map to the PolSAR image, a complex PolSAR scene is partitioned into aggregated, structural and homogenous pixel-level subspaces with the characteristics of relatively coherent terrain types in each subspace. Then, according to the characteristics of three subspaces above, three specific methods are adopted, and furthermore polarimetric information is exploited to improve the segmentation result. Experimental results on PolSAR data sets with different bands and sensors demonstrate that the proposed method is superior to the state-of-the-art methods in region homogeneity and edge preservation for terrain classification.