Predicting reaction conditions from limited data through active transfer learning.
Ontology highlight
ABSTRACT:
SUBMITTER: Shim E
PROVIDER: S-EPMC9172577 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:Deep learning has witnessed a significant improvement in recent years to recognize plant diseases by observing their corresponding images. To have a decent performance, current deep learning models tend to require a large-scale dataset. However, collecting a dataset is expensive and time-consuming. Hence, the limited data is one of the main challenges to getting the desired recognition accuracy. Although transfer learning is heavily discussed and verified as an effective and efficient method to mitigate the challenge, most proposed methods focus on one or two specific datasets. In this paper, we propose a novel transfer learning strategy to have a high performance for versatile plant disease recognition, on multiple plant disease datasets. Our transfer learning strategy differs from the current popular one due to the following factors. First, PlantCLEF2022, a large-scale dataset related to plants with 2,885,052 images and 80,000 classes, is utilized to pre-train a model. Second, we adopt a vision transformer (ViT) model, instead of a convolution neural network. Third, the ViT model undergoes transfer learning twice to save computations. Fourth, the model is first pre-trained in ImageNet with a self-supervised loss function and with a supervised loss function in PlantCLEF2022. We apply our method to 12 plant disease datasets and the experimental results suggest that our method surpasses the popular one by a clear margin for different dataset settings. Specifically, our proposed method achieves a mean testing accuracy of 86.29over the 12 datasets in a 20-shot case, 12.76 higher than the current state-of-the-art method's accuracy of 73.53. Furthermore, our method outperforms other methods in one plant growth stage prediction and the one weed recognition dataset. To encourage the community and related applications, we have made public our codes and pre-trained model.
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Project description:There is a growing demand for the use of machine learning (ML) to derive fast-to-evaluate surrogate models of materials properties. In recent years, a broad array of materials property databases have emerged as part of a digital transformation of materials science. However, recent technological advances in ML are not fully exploited because of the insufficient volume and diversity of materials data. An ML framework called "transfer learning" has considerable potential to overcome the problem of limited amounts of materials data. Transfer learning relies on the concept that various property types, such as physical, chemical, electronic, thermodynamic, and mechanical properties, are physically interrelated. For a given target property to be predicted from a limited supply of training data, models of related proxy properties are pretrained using sufficient data; these models capture common features relevant to the target task. Repurposing of such machine-acquired features on the target task yields outstanding prediction performance even with exceedingly small data sets, as if highly experienced human experts can make rational inferences even for considerably less experienced tasks. In this study, to facilitate widespread use of transfer learning, we develop a pretrained model library called XenonPy.MDL. In this first release, the library comprises more than 140?000 pretrained models for various properties of small molecules, polymers, and inorganic crystalline materials. Along with these pretrained models, we describe some outstanding successes of transfer learning in different scenarios such as building models with only dozens of materials data, increasing the ability of extrapolative prediction through a strategic model transfer, and so on. Remarkably, transfer learning has autonomously identified rather nontrivial transferability across different properties transcending the different disciplines of materials science; for example, our analysis has revealed underlying bridges between small molecules and polymers and between organic and inorganic chemistry.
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Project description:This SuperSeries is composed of the SubSeries listed below.
2020-07-08 | GSE137437 | GEO
Project description:BackgroundDeep learning has been used to detect or characterize prostate cancer (PCa) on medical images. The present study was designed to develop an integrated transfer learning nomogram (TLN) for the prediction of PCa and benign conditions (BCs) on magnetic resonance imaging (MRI).MethodsIn this retrospective study, a total of 709 patients with pathologically confirmed PCa and BCs from two institutions were included and divided into training (n = 309), internal validation (n = 200), and external validation (n = 200) cohorts. A transfer learning signature (TLS) that was pretrained with the whole slide images of PCa and fine-tuned on prebiopsy MRI images was constructed. A TLN that integrated the TLS, the Prostate Imaging-Reporting and Data System (PI-RADS) score, and the clinical factor was developed by multivariate logistic regression. The performance of the TLS, clinical model (CM), and TLN were evaluated in the validation cohorts using the receiver operating characteristic (ROC) curve, the Delong test, the integrated discrimination improvement (IDI), and decision curve analysis.ResultsTLS, PI-RADS score, and age were selected for TLN construction. The TLN yielded areas under the curve of 0.9757 (95% CI, 0.9613-0.9902), 0.9255 (95% CI, 0.8873-0.9638), and 0.8766 (95% CI, 0.8267-0.9264) in the training, internal validation, and external validation cohorts, respectively, for the discrimination of PCa and BCs. The TLN outperformed the TLS and the CM in both the internal and external validation cohorts. The decision curve showed that the TLN added more net benefit than the CM.ConclusionsThe proposed TLN has the potential to be used as a noninvasive tool for PCa and BCs differentiation.
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Project description:Parliament dynamics might seem erratic at times. Predicting future voting patterns could support policy design based on the simulation of voting scenarios. The availability of open data on legislative activities and machine learning tools might enable such prediction. In our paper, we provide evidence for this statement by developing an algorithm able to predict party switching in the Italian Parliament with over 70% accuracy up to two months in advance. The analysis was based on voting data from the XVII (2013-2018) and XVIII (2018-2022) Italian legislature. We found party switchers exhibited higher participation in secret ballots and showed a progressive decrease in coherence with their party's majority votes up to two months before the actual switch. These results show how machine learning combined with political open data can support predicting and understanding political dynamics.
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Project description:Tremendous advances in next-generation sequencing technology have enabled the accumulation of large amounts of omics data in various research areas over the past decade. However, study limitations due to small sample sizes, especially in rare disease clinical research, technological heterogeneity and batch effects limit the applicability of traditional statistics and machine learning analysis. Here, we present a meta-transfer learning approach to transfer knowledge from big data and reduce the search space in data with small sample sizes. Few-shot learning algorithms integrate meta-learning to overcome data scarcity and data heterogeneity by transferring molecular pattern recognition models from datasets of unrelated domains. We explore few-shot learning models with large scale public dataset, TCGA (The Cancer Genome Atlas) and GTEx dataset, and demonstrate their potential as pre-training dataset in other molecular pattern recognition tasks. Our results show that meta-transfer learning is very effective for datasets with a limited sample size. Furthermore, we show that our approach can transfer knowledge across technological heterogeneity, for example, from bulk cell to single-cell data. Our approach can overcome study size constraints, batch effects and technical limitations in analyzing single-cell data by leveraging existing bulk-cell sequencing data.
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Project description:Porphyrin-based MOFs combine the unique photophysical and electrochemical properties of metalloporphyrins with the catalytic efficiency of MOF materials, making them an important candidate for light energy harvesting and conversion. However, accurate prediction of the band gap of porphyrin-based MOFs is hampered by their complex structure-function relationships. Although machine learning (ML) has performed well in predicting the properties of MOFs with large training datasets, such ML applications become challenging when the training data size of the materials is small. In this study, we first constructed a dataset of 202 porphyrin-based MOFs using DFT computations and increased the training data size using two data augmentation strategies. After that, four state-of-the-art neural network models were pre-trained with the recognized open-source database QMOF and fine-tuned with our augmented self-curated datasets. The GCN models predicted the band gaps of the porphyrin-based materials with the lowest RMSE of 0.2767 eV and MAE of 0.1463 eV. In addition, the data augmentation strategy rotation and mirroring effectively decreased the RMSE by 38.51% and MAE by 50.05%. This study demonstrates that, when proper transfer learning and data augmentation strategies are applied, machine learning models can predict the properties of MOFs using small training data.
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Project description:Data-driven machine-learning for predicting instantaneous and future fault-slip in laboratory experiments has recently progressed markedly, primarily due to large training data sets. In Earth however, earthquake interevent times range from 10's-100's of years and geophysical data typically exist for only a portion of an earthquake cycle. Sparse data presents a serious challenge to training machine learning models for predicting fault slip in Earth. Here we describe a transfer learning approach using numerical simulations to train a convolutional encoder-decoder that predicts fault-slip behavior in laboratory experiments. The model learns a mapping between acoustic emission and fault friction histories from numerical simulations, and generalizes to produce accurate predictions of laboratory fault friction. Notably, the predictions improve by further training the model latent space using only a portion of data from a single laboratory earthquake-cycle. The transfer learning results elucidate the potential of using models trained on numerical simulations and fine-tuned with small geophysical data sets for potential applications to faults in Earth.
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Project description:Sustainable practices in chemical sciences can be better realized by adopting interdisciplinary approaches that combine the advantages of machine learning (ML) on the initially acquired small data in reaction discovery. Developing new reactions generally remains heuristic and even time and resource intensive. For instance, synthesis of fluorine-containing compounds, which constitute ∼20% of the marketed drugs, relies on deoxyfluorination of abundantly available alcohols. Herein, we demonstrate the use of a recurrent neural network-based deep generative model built on a library of just 37 alcohols for effective learning and exploration of the chemical space. The proof-of-concept ML model is able to generate good quality, synthetically accessible, higher-yielding novel alcohol molecules. This protocol would have superior utility for deployment into a practical reaction discovery pipeline.
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