Cancer is the second leading cause of death, with chemotherapy as one of the primary forms of treatment. As a result, researchers are turning to drug combination therapy to decrease drug resistance and increase efficacy. Current methods of drug combination screening, such as in vivo and in vitro, are inefficient due to stark time and monetary costs. In silico methods have become increasingly important for screening drugs, but current methods are inaccurate and generalize poorly to unseen anticancer drugs. In this paper, I employ a geometric deep-learning model utilizing a graph attention network that is equivariant to 3D rotations, translations, and reflections with structural motifs. Additionally, the gene expression of cancer cell lines is utilized to classify synergistic drug combinations specific to each cell line. I compared the proposed geometric deep learning framework to current state-of-the-art (SOTA) methods, and the proposed model architecture achieved greater performance on all 12 benchmark tasks performed on the DrugComb dataset. Specifically, the proposed framework outperformed other SOTA methods by an accuracy difference greater than 28%. Based on these results, I believe that the equivariant graph attention network's capability of learning geometric data accounts for the large performance improvements. The model's ability to generalize to foreign drugs is thought to be due to the structural motifs providing a better representation of the molecule. Overall, I believe that the proposed equivariant geometric deep learning framework serves as an effective tool for virtually screening anticancer drug combinations for further validation in a wet lab environment. The code for this work is made available online at: //github.com/WeToTheMoon/EGAT_DrugSynergy.
相關內容
3D transesophageal echocardiography (3DTEE), is the recommended method for diagnosing mitral regurgitation (MR). 3DTEE provides a high-quality 3D image of the mitral valve (MV), allowing for precise segmentation and measurement of the regurgitant valve anatomy. However, manual TEE segmentations are time-consuming and prone to intra-operator variability, affecting the reliability of the measurements. To address this, we developed a fully automated pipeline using a 3D convolutional neural network (CNN) to segment MV substructures (annulus, anterior leaflet, and posterior leaflet) and quantify MV anatomy. The 3D CNN, based on a multi-decoder residual U-Net architecture, was trained and tested on a dataset comprising 100 3DTEE images with corresponding segmentations. Within the pipeline, a custom algorithm refines the CNN-based segmentations and extracts MV models, from which anatomical landmarks and features are quantified. The accuracy of the proposed method was assessed using Dice score and mean surface distance (MSD) against ground truth segmentations, and the extracted anatomical parameters were compared against a semiautomated commercial software TomTec Image Arena. The trained 3D CNN achieved an average Dice score of 0.79 and MSD of 0.47 mm for the combined segmentation of the annulus, anterior and posterior leaflet. The proposed CNN architecture outperformed a baseline residual U-Net architecture in MV substructure segmentation, and the refinement of the predicted annulus segmentation improved MSD by 8.36%. The annular and leaflet linear measurements differed by less than 7.94 mm and 3.67 mm, respectively, compared to the 3D measurements obtained with TomTec Image Arena. The proposed pipeline was faster than the commercial software, with a modeling time of 12.54 s and a quantification time of 54.42 s.
In causal inference, treatment effects are typically estimated under the ignorability, or unconfoundedness, assumption, which is often unrealistic in observational data. By relaxing this assumption and conducting a sensitivity analysis, we introduce novel bounds and derive confidence intervals for the Average Potential Outcome (APO) - a standard metric for evaluating continuous-valued treatment or exposure effects. We demonstrate that these bounds are sharp under a continuous sensitivity model, in the sense that they give the smallest possible interval under this model, and propose a doubly robust version of our estimators. In a comparative analysis with the method of Jesson et al. (2022) (arXiv:2204.10022), using both simulated and real datasets, we show that our approach not only yields sharper bounds but also achieves good coverage of the true APO, with significantly reduced computation times.
Photoacoustic imaging (PAI) suffers from inherent limitations that can degrade the quality of reconstructed results, such as noise, artifacts and incomplete data acquisition caused by sparse sampling or partial array detection. In this study, we proposed a new optimization method for both two-dimensional (2D) and three-dimensional (3D) PAI reconstruction results, called the regularized iteration method with shape prior. The shape prior is a probability matrix derived from the reconstruction results of multiple sets of random partial array signals in a computational imaging system using any reconstruction algorithm, such as Delay-and-Sum (DAS) and Back-Projection (BP). In the probability matrix, high-probability locations indicate high consistency among multiple reconstruction results at those positions, suggesting a high likelihood of representing the true imaging results. In contrast, low-probability locations indicate higher randomness, leaning more towards noise or artifacts. As a shape prior, this probability matrix guides the iteration and regularization of the entire array signal reconstruction results using the original reconstruction algorithm (the same algorithm for processing random partial array signals). The method takes advantage of the property that the similarity of the object to be imitated is higher than that of noise or artifact in the results reconstructed by multiple sets of random partial array signals of the entire imaging system. The probability matrix is taken as a prerequisite for improving the original reconstruction results, and the optimizer is used to further iterate the imaging results to remove noise and artifacts and improve the imaging fidelity. Especially in the case involving sparse view which brings more artifacts, the effect is remarkable. Simulation and real experiments have both demonstrated the superiority of this method.
Stochastic optimisation algorithms are the de facto standard for machine learning with large amounts of data. Handling only a subset of available data in each optimisation step dramatically reduces the per-iteration computational costs, while still ensuring significant progress towards the solution. Driven by the need to solve large-scale optimisation problems as efficiently as possible, the last decade has witnessed an explosion of research in this area. Leveraging the parallels between machine learning and inverse problems has allowed harnessing the power of this research wave for solving inverse problems. In this survey, we provide a comprehensive account of the state-of-the-art in stochastic optimisation from the viewpoint of variational regularisation for inverse problems where the solution is modelled as minimising an objective function. We present algorithms with diverse modalities of problem randomisation and discuss the roles of variance reduction, acceleration, higher-order methods, and other algorithmic modifications, and compare theoretical results with practical behaviour. We focus on the potential and the challenges for stochastic optimisation that are unique to variational regularisation for inverse imaging problems and are not commonly encountered in machine learning. We conclude the survey with illustrative examples from imaging on linear inverse problems to examine the advantages and disadvantages that this new generation of algorithms bring to the field of inverse problems.
Fundus imaging is a critical tool in ophthalmology, with different imaging modalities offering unique advantages. For instance, fundus fluorescein angiography (FFA) can accurately identify eye diseases. However, traditional invasive FFA involves the injection of sodium fluorescein, which can cause discomfort and risks. Generating corresponding FFA images from non-invasive fundus images holds significant practical value but also presents challenges. First, limited datasets constrain the performance and effectiveness of models. Second, previous studies have primarily focused on generating FFA for single diseases or single modalities, often resulting in poor performance for patients with various ophthalmic conditions. To address these issues, we propose a novel latent diffusion model-based framework, Diffusion, which introduces a fine-tuning protocol to overcome the challenge of limited medical data and unleash the generative capabilities of diffusion models. Furthermore, we designed a new approach to tackle the challenges of generating across different modalities and disease types. On limited datasets, our framework achieves state-of-the-art results compared to existing methods, offering significant potential to enhance ophthalmic diagnostics and patient care. Our code will be released soon to support further research in this field.
Recent advancements in quantum computing (QC) and machine learning (ML) have garnered significant attention, leading to substantial efforts toward the development of quantum machine learning (QML) algorithms to address a variety of complex challenges. The design of high-performance QML models, however, requires expert-level knowledge, posing a significant barrier to the widespread adoption of QML. Key challenges include the design of data encoding mechanisms and parameterized quantum circuits, both of which critically impact the generalization capabilities of QML models. We propose a novel method that encodes quantum circuit architecture information to enable the evolution of quantum circuit designs. In this approach, the fitness function is based on the effective dimension, allowing for the optimization of quantum circuits towards higher model capacity. Through numerical simulations, we demonstrate that the proposed method is capable of discovering variational quantum circuit architectures that offer improved learning capabilities, thereby enhancing the overall performance of QML models for complex tasks.
Recent artificial intelligence (AI) systems have reached milestones in "grand challenges" ranging from Go to protein-folding. The capability to retrieve medical knowledge, reason over it, and answer medical questions comparably to physicians has long been viewed as one such grand challenge. Large language models (LLMs) have catalyzed significant progress in medical question answering; Med-PaLM was the first model to exceed a "passing" score in US Medical Licensing Examination (USMLE) style questions with a score of 67.2% on the MedQA dataset. However, this and other prior work suggested significant room for improvement, especially when models' answers were compared to clinicians' answers. Here we present Med-PaLM 2, which bridges these gaps by leveraging a combination of base LLM improvements (PaLM 2), medical domain finetuning, and prompting strategies including a novel ensemble refinement approach. Med-PaLM 2 scored up to 86.5% on the MedQA dataset, improving upon Med-PaLM by over 19% and setting a new state-of-the-art. We also observed performance approaching or exceeding state-of-the-art across MedMCQA, PubMedQA, and MMLU clinical topics datasets. We performed detailed human evaluations on long-form questions along multiple axes relevant to clinical applications. In pairwise comparative ranking of 1066 consumer medical questions, physicians preferred Med-PaLM 2 answers to those produced by physicians on eight of nine axes pertaining to clinical utility (p < 0.001). We also observed significant improvements compared to Med-PaLM on every evaluation axis (p < 0.001) on newly introduced datasets of 240 long-form "adversarial" questions to probe LLM limitations. While further studies are necessary to validate the efficacy of these models in real-world settings, these results highlight rapid progress towards physician-level performance in medical question answering.
Few-shot Knowledge Graph (KG) completion is a focus of current research, where each task aims at querying unseen facts of a relation given its few-shot reference entity pairs. Recent attempts solve this problem by learning static representations of entities and references, ignoring their dynamic properties, i.e., entities may exhibit diverse roles within task relations, and references may make different contributions to queries. This work proposes an adaptive attentional network for few-shot KG completion by learning adaptive entity and reference representations. Specifically, entities are modeled by an adaptive neighbor encoder to discern their task-oriented roles, while references are modeled by an adaptive query-aware aggregator to differentiate their contributions. Through the attention mechanism, both entities and references can capture their fine-grained semantic meanings, and thus render more expressive representations. This will be more predictive for knowledge acquisition in the few-shot scenario. Evaluation in link prediction on two public datasets shows that our approach achieves new state-of-the-art results with different few-shot sizes.
Recently, deep learning has achieved very promising results in visual object tracking. Deep neural networks in existing tracking methods require a lot of training data to learn a large number of parameters. However, training data is not sufficient for visual object tracking as annotations of a target object are only available in the first frame of a test sequence. In this paper, we propose to learn hierarchical features for visual object tracking by using tree structure based Recursive Neural Networks (RNN), which have fewer parameters than other deep neural networks, e.g. Convolutional Neural Networks (CNN). First, we learn RNN parameters to discriminate between the target object and background in the first frame of a test sequence. Tree structure over local patches of an exemplar region is randomly generated by using a bottom-up greedy search strategy. Given the learned RNN parameters, we create two dictionaries regarding target regions and corresponding local patches based on the learned hierarchical features from both top and leaf nodes of multiple random trees. In each of the subsequent frames, we conduct sparse dictionary coding on all candidates to select the best candidate as the new target location. In addition, we online update two dictionaries to handle appearance changes of target objects. Experimental results demonstrate that our feature learning algorithm can significantly improve tracking performance on benchmark datasets.
Image segmentation is considered to be one of the critical tasks in hyperspectral remote sensing image processing. Recently, convolutional neural network (CNN) has established itself as a powerful model in segmentation and classification by demonstrating excellent performances. The use of a graphical model such as a conditional random field (CRF) contributes further in capturing contextual information and thus improving the segmentation performance. In this paper, we propose a method to segment hyperspectral images by considering both spectral and spatial information via a combined framework consisting of CNN and CRF. We use multiple spectral cubes to learn deep features using CNN, and then formulate deep CRF with CNN-based unary and pairwise potential functions to effectively extract the semantic correlations between patches consisting of three-dimensional data cubes. Effective piecewise training is applied in order to avoid the computationally expensive iterative CRF inference. Furthermore, we introduce a deep deconvolution network that improves the segmentation masks. We also introduce a new dataset and experimented our proposed method on it along with several widely adopted benchmark datasets to evaluate the effectiveness of our method. By comparing our results with those from several state-of-the-art models, we show the promising potential of our method.
注冊地址： 北京市海淀區羊坊店路18號2幢3層301-191