Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics.
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ABSTRACT:
SUBMITTER: Ishikawa A
PROVIDER: S-EPMC9270484 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:Generative Artificial Intelligence can be an important asset in the drug discovery process to meet the demand for novel medicines. This work outlines the optimization and fine-tuning steps of MedGAN, a deep learning model based on Wasserstein Generative Adversarial Networks and Graph Convolutional Networks, developed to generate new quinoline-scaffold molecules from complex molecular graphs, including hyperparameter adjustments and evaluations of drug-likeness attributes such as pharmacokinetics, toxicity, and synthetic accessibility. The best model was capable of generating 25% valid molecules, 62% fully connected, from which 92% were quinolines, 93% were novel, and 95% unique, preserving chirality, atom charge, and favorable drug-like properties while generating 4831 novel quinolines. These results provide valuable insights into how activation functions, optimizers, learning rates, neuron units, molecule size and constitution, and scaffold structure affect the performance of generative models and their potential to create new molecular structures, enhancing deep learning applications in computational drug design.
| S-EPMC10786821 | biostudies-literature
Project description:Background The study aims to evaluate the accuracy of the generative adversarial networks (GAN) for reconstructing bony midfacial defects. Methods According to anatomy, the bony midface was divided into five subunit structural regions and artificial defects are manually created on the corresponding CT images. GAN is trained to reconstruct artificial defects to their previous normal shape and tested. The clinical defects are reconstructed by the trained GAN, where the midspan defects were used for qualitative evaluation and the unilateral defects were used for quantitative evaluation. The cosine similarity and the mean error are used to evaluate the accuracy of reconstruction. The Mann–Whitney U test is used to detect whether reconstruction errors were consistent in artificial and unilateral clinical defects. Results This study included 518 normal CT data, with 415 in training set and 103 in testing set, and 17 real patient data, with 2 midspan defects and 15 unilateral defects. Reconstruction of midspan clinical defects assessed by experts is acceptable. The cosine similarity in the reconstruction of artificial defects and unilateral clinical defects is 0.97 ± 0.01 and 0.96 ± 0.01, P = 0.695. The mean error in the reconstruction of artificial defects and unilateral clinical defects is 0.59 ± 0.31 mm and 0.48 ± 0.08 mm, P = 0.09. Conclusion GAN-based virtual reconstruction technology has reached a high accuracy in testing set, and statistical tests suggest that it can achieve similar results in real patient data. This study has preliminarily solved the problem of bony midfacial defect without reference. Supplementary Information The online version contains supplementary material available at 10.1186/s13005-022-00325-2.
| S-EPMC9235085 | biostudies-literature
Project description:Drug design is an important area of study for pharmaceutical businesses. However, low efficacy, off-target delivery, time consumption, and high cost are challenges and can create barriers that impact this process. Deep Learning models are emerging as a promising solution to perform de novo drug design, i.e., to generate drug-like molecules tailored to specific needs. However, stereochemistry was not explicitly considered in the generated molecules, which is inevitable in targeted-oriented molecules. This paper proposes a framework based on Feedback Generative Adversarial Network (GAN) that includes optimization strategy by incorporating Encoder-Decoder, GAN, and Predictor deep models interconnected with a feedback loop. The Encoder-Decoder converts the string notations of molecules into latent space vectors, effectively creating a new type of molecular representation. At the same time, the GAN can learn and replicate the training data distribution and, therefore, generate new compounds. The feedback loop is designed to incorporate and evaluate the generated molecules according to the multiobjective desired property at every epoch of training to ensure a steady shift of the generated distribution towards the space of the targeted properties. Moreover, to develop a more precise set of molecules, we also incorporate a multiobjective optimization selection technique based on a non-dominated sorting genetic algorithm. The results demonstrate that the proposed framework can generate realistic, novel molecules that span the chemical space. The proposed Encoder-Decoder model correctly reconstructs 99% of the datasets, including stereochemical information. The model's ability to find uncharted regions of the chemical space was successfully shown by optimizing the unbiased GAN to generate molecules with a high binding affinity to the Kappa Opioid and Adenosine [Formula: see text] receptor. Furthermore, the generated compounds exhibit high internal and external diversity levels 0.88 and 0.94, respectively, and uniqueness.
| S-EPMC9233801 | biostudies-literature
Project description:MotivationAccurate disease phenotype prediction plays an important role in the treatment of heterogeneous diseases like cancer in the era of precision medicine. With the advent of high throughput technologies, more comprehensive multi-omics data is now available that can effectively link the genotype to phenotype. However, the interactive relation of multi-omics datasets makes it particularly challenging to incorporate different biological layers to discover the coherent biological signatures and predict phenotypic outcomes. In this study, we introduce omicsGAN, a generative adversarial network model to integrate two omics data and their interaction network. The model captures information from the interaction network as well as the two omics datasets and fuse them to generate synthetic data with better predictive signals.ResultsLarge-scale experiments on The Cancer Genome Atlas breast cancer, lung cancer and ovarian cancer datasets validate that (i) the model can effectively integrate two omics data (e.g. mRNA and microRNA expression data) and their interaction network (e.g. microRNA-mRNA interaction network). The synthetic omics data generated by the proposed model has a better performance on cancer outcome classification and patients survival prediction compared to original omics datasets. (ii) The integrity of the interaction network plays a vital role in the generation of synthetic data with higher predictive quality. Using a random interaction network does not allow the framework to learn meaningful information from the omics datasets; therefore, results in synthetic data with weaker predictive signals.Availability and implementationSource code is available at: https://github.com/CompbioLabUCF/omicsGAN.Supplementary informationSupplementary data are available at Bioinformatics online.
| S-EPMC10060730 | biostudies-literature
Project description:Trillions of microbes inhabit the human body and have a profound effect on human health. The recent development of metagenome-wide association studies and other quantitative analysis methods accelerate the discovery of the associations between human microbiome and diseases. To assess the strengths and limitations of these analytical tools, simulating realistic microbiome datasets is critically important. However, simulating the real microbiome data is challenging because it is difficult to model their correlation structure using explicit statistical models. To address the challenge of simulating realistic microbiome data, we designed a novel simulation framework termed MB-GAN, by using a generative adversarial network (GAN) and utilizing methodology advancements from the deep learning community. MB-GAN can automatically learn from given microbial abundances and compute simulated abundances that are indistinguishable from them. In practice, MB-GAN showed the following advantages. First, MB-GAN avoids explicit statistical modeling assumptions, and it only requires real datasets as inputs. Second, unlike the traditional GANs, MB-GAN is easily applicable and can converge efficiently. By applying MB-GAN to a case-control gut microbiome study of 396 samples, we demonstrated that the simulated data and the original data had similar first-order and second-order properties, including sparsity, diversities, and taxa-taxa correlations. These advantages are suitable for further microbiome methodology development where high-fidelity microbiome data are needed.
| S-EPMC7931821 | biostudies-literature
Project description:Deep learning methods applied to drug discovery have been used to generate novel structures. In this study, we propose a new deep learning architecture, LatentGAN, which combines an autoencoder and a generative adversarial neural network for de novo molecular design. We applied the method in two scenarios: one to generate random drug-like compounds and another to generate target-biased compounds. Our results show that the method works well in both cases. Sampled compounds from the trained model can largely occupy the same chemical space as the training set and also generate a substantial fraction of novel compounds. Moreover, the drug-likeness score of compounds sampled from LatentGAN is also similar to that of the training set. Lastly, generated compounds differ from those obtained with a Recurrent Neural Network-based generative model approach, indicating that both methods can be used complementarily.
| S-EPMC6892210 | biostudies-literature
Project description:Skin cancer is a serious condition that requires accurate diagnosis and treatment. One way to assist clinicians in this task is using computer-aided diagnosis tools that automatically segment skin lesions from dermoscopic images. We propose a novel adversarial learning-based framework called Efficient-GAN (EGAN) that uses an unsupervised generative network to generate accurate lesion masks. It consists of a generator module with a top-down squeeze excitation-based compound scaled path, an asymmetric lateral connection-based bottom-up path, and a discriminator module that distinguishes between original and synthetic masks. A morphology-based smoothing loss is also implemented to encourage the network to create smooth semantic boundaries of lesions. The framework is evaluated on the International Skin Imaging Collaboration Lesion Dataset. It outperforms the current state-of-the-art skin lesion segmentation approaches with a Dice coefficient, Jaccard similarity, and accuracy of 90.1%, 83.6%, and 94.5%, respectively. We also design a lightweight segmentation framework called Mobile-GAN (MGAN) that achieves comparable performance as EGAN but with an order of magnitude lower number of training parameters, thus resulting in faster inference times for low compute resource settings.
| S-EPMC10439152 | biostudies-literature
Project description:Diabetic retinopathy (DR) is a diabetic complication affecting the eyes, which is the main cause of blindness in young and middle-aged people. In order to speed up the diagnosis of DR, a mass of deep learning methods have been used for the detection of this disease, but they failed to attain excellent results due to unbalanced training data, i.e., the lack of DR fundus images. To address the problem of data imbalance, this paper proposes a method dubbed retinal fundus images generative adversarial networks (RF-GANs), which is based on generative adversarial network, to synthesize retinal fundus images. RF-GANs is composed of two generation models, RF-GAN1 and RF-GAN2. Firstly, RF-GAN1 is employed to translate retinal fundus images from source domain (the domain of semantic segmentation datasets) to target domain (the domain of EyePACS dataset connected to Kaggle (EyePACS)). Then, we train the semantic segmentation models with the translated images, and employ the trained models to extract the structural and lesion masks (hereafter, we refer to it as Masks) of EyePACS. Finally, we employ RF-GAN2 to synthesize retinal fundus images using the Masks and DR grading labels. This paper verifies the effectiveness of the method: RF-GAN1 can narrow down the domain gap between different datasets to improve the performance of the segmentation models. RF-GAN2 can synthesize realistic retinal fundus images. Adopting the synthesized images for data augmentation, the accuracy and quadratic weighted kappa of the state-of-the-art DR grading model on the testing set of EyePACS increase by 1.53% and 1.70%, respectively.
| S-EPMC8598326 | biostudies-literature
Project description:Traditionally, plant disease recognition has mainly been done visually by human. It is often biased, time-consuming, and laborious. Machine learning methods based on plant leave images have been proposed to improve the disease recognition process. Convolutional neural networks (CNNs) have been adopted and proven to be very effective. Despite the good classification accuracy achieved by CNNs, the issue of limited training data remains. In most cases, the training dataset is often small due to significant effort in data collection and annotation. In this case, CNN methods tend to have the overfitting problem. In this paper, Wasserstein generative adversarial network with gradient penalty (WGAN-GP) is combined with label smoothing regularization (LSR) to improve the prediction accuracy and address the overfitting problem under limited training data. Experiments show that the proposed WGAN-GP enhanced classification method can improve the overall classification accuracy of plant diseases by 24.4% as compared to 20.2% using classic data augmentation and 22% using synthetic samples without LSR.
| S-EPMC7746658 | biostudies-literature
Project description:PurposeTo evaluate pix2pix and CycleGAN and to assess the effects of multiple combination strategies on accuracy for patch-based synthetic computed tomography (sCT) generation for magnetic resonance (MR)-only treatment planning in head and neck (HN) cancer patients.Materials and methodsTwenty-three deformably registered pairs of CT and mDixon FFE MR datasets from HN cancer patients treated at our institution were retrospectively analyzed to evaluate patch-based sCT accuracy via the pix2pix and CycleGAN models. To test effects of overlapping sCT patches on estimations, we (a) trained the models for three orthogonal views to observe the effects of spatial context, (b) we increased effective set size by using per-epoch data augmentation, and (c) we evaluated the performance of three different approaches for combining overlapping Hounsfield unit (HU) estimations for varied patch overlap parameters. Twelve of twenty-three cases corresponded to a curated dataset previously used for atlas-based sCT generation and were used for training with leave-two-out cross-validation. Eight cases were used for independent testing and included previously unseen image features such as fused vertebrae, a small protruding bone, and tumors large enough to deform normal body contours. We analyzed the impact of MR image preprocessing including histogram standardization and intensity clipping on sCT generation accuracy. Effects of mDixon contrast (in-phase vs water) differences were tested with three additional cases. The sCT generation accuracy was evaluated using mean absolute error (MAE) and mean error (ME) in HU between the plan CT and sCT images. Dosimetric accuracy was evaluated for all clinically relevant structures in the independent testing set and digitally reconstructed radiographs (DRRs) were evaluated with respect to the plan CT images.ResultsThe cross-validated MAEs for the whole-HN region using pix2pix and CycleGAN were 66.9 ± 7.3 vs 82.3 ± 6.4 HU, respectively. On the independent testing set with additional artifacts and previously unseen image features, whole-HN region MAEs were 94.0 ± 10.6 and 102.9 ± 14.7 HU for pix2pix and CycleGAN, respectively. For patients with different tissue contrast (water mDixon MR images), the MAEs increased to 122.1 ± 6.3 and 132.8 ± 5.5 HU for pix2pix and CycleGAN, respectively. Our results suggest that combining overlapping sCT estimations at each voxel reduced both MAE and ME compared to single-view non-overlapping patch results. Absolute percent mean/max dose errors were 2% or less for the PTV and all clinically relevant structures in our independent testing set, including structures with image artifacts. Quantitative DRR comparison between planning CTs and sCTs showed agreement of bony region positions to <1 mm.ConclusionsThe dosimetric and MAE based accuracy, along with the similarity between DRRs from sCTs, indicate that pix2pix and CycleGAN are promising methods for MR-only treatment planning for HN cancer. Our methods investigated for overlapping patch-based HU estimations also indicate that combining transformation estimations of overlapping patches is a potential method to reduce generation errors while also providing a tool to potentially estimate the MR to CT aleatoric model transformation uncertainty. However, because of small patient sample sizes, further studies are required.
| S-EPMC7146715 | biostudies-literature