Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models could be used for such low-data tasks through their announced zero- and few-shot capabilities. However, their predictive quality at activity prediction is lacking. In this work, we envision a novel type of activity prediction model that is able to adapt to new prediction tasks at inference time, via understanding textual information describing the task. To this end, we propose a new architecture with separate modules for chemical and natural language inputs, and a contrastive pre-training objective on data from large biochemical databases. In extensive experiments, we show that our method CLAMP yields improved predictive performance on few-shot learning benchmarks and zero-shot problems in drug discovery. We attribute the advances of our method to the modularized architecture and to our pre-training objective.
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Novel view synthesis and 3D modeling using implicit neural field representation are shown to be very effective for calibrated multi-view cameras. Such representations are known to benefit from additional geometric and semantic supervision. Most existing methods that exploit additional supervision require dense pixel-wise labels or localized scene priors. These methods cannot benefit from high-level vague scene priors provided in terms of scenes' descriptions. In this work, we aim to leverage the geometric prior of Manhattan scenes to improve the implicit neural radiance field representations. More precisely, we assume that only the knowledge of the indoor scene (under investigation) being Manhattan is known -- with no additional information whatsoever -- with an unknown Manhattan coordinate frame. Such high-level prior is used to self-supervise the surface normals derived explicitly in the implicit neural fields. Our modeling allows us to cluster the derived normals and exploit their orthogonality constraints for self-supervision. Our exhaustive experiments on datasets of diverse indoor scenes demonstrate the significant benefit of the proposed method over the established baselines. The source code will be available at //github.com/nikola3794/normal-clustering-nerf.
The design of personalized cranial implants is a challenging and tremendous task that has become a hot topic in terms of process automation with the use of deep learning techniques. The main challenge is associated with the high diversity of possible cranial defects. The lack of appropriate data sources negatively influences the data-driven nature of deep learning algorithms. Hence, one of the possible solutions to overcome this problem is to rely on synthetic data. In this work, we propose three volumetric variations of deep generative models to augment the dataset by generating synthetic skulls, i.e. Wasserstein Generative Adversarial Network with Gradient Penalty (WGAN-GP), WGAN-GP hybrid with Variational Autoencoder pretraining (VAE/WGAN-GP) and Introspective Variational Autoencoder (IntroVAE). We show that it is possible to generate dozens of thousands of defective skulls with compatible defects that achieve a trade-off between defect heterogeneity and the realistic shape of the skull. We evaluate obtained synthetic data quantitatively by defect segmentation with the use of V-Net and qualitatively by their latent space exploration. We show that the synthetically generated skulls highly improve the segmentation process compared to using only the original unaugmented data. The generated skulls may improve the automatic design of personalized cranial implants for real medical cases.
The usage of drones and rovers helps to overcome the limitations of traditional agriculture which has been predominantly human-intensive, for carrying out tasks such as removal of weeds and spraying of fertilizers and pesticides. Drones and rovers are helping to realize precision agriculture and farmers with improved monitoring and surveying at affordable costs. Major benefits have come for vertical farming and fields with irrigation canals. However, drones have a limitation of flight time due to payload constraints. Rovers have limitations in vertical farming and obstacles like canals in agricultural fields. To meet the different requirements of multiple terrains and vertical farming in agriculture, we propose an autonomous hybrid drone-rover vehicle that combines the advantages of both rovers and drones. The prototype is described along with experimental results regarding its ability to avoid obstacles, pluck weeds and spray pesticides.
Anomaly detection is a challenging task, particularly in systems with many variables. Anomalies are outliers that statistically differ from the analyzed data and can arise from rare events, malfunctions, or system misuse. This study investigated the ability to detect anomalies in global financial markets through Graph Neural Networks (GNN) considering an uncertainty scenario measured by a nonextensive entropy. The main findings show that the complex structure of highly correlated assets decreases in a crisis, and the number of anomalies is statistically different for nonextensive entropy parameters considering before, during, and after crisis.
Adversarial robustness is a research area that has recently received a lot of attention in the quest for trustworthy artificial intelligence. However, recent works on adversarial robustness have focused on supervised learning where it is assumed that labeled data is plentiful. In this paper, we investigate semi-supervised adversarial training where labeled data is scarce. We derive two upper bounds for the robust risk and propose a regularization term for unlabeled data motivated by these two upper bounds. Then, we develop a semi-supervised adversarial training algorithm that combines the proposed regularization term with knowledge distillation using a semi-supervised teacher (i.e., a teacher model trained using a semi-supervised learning algorithm). Our experiments show that our proposed algorithm achieves state-of-the-art performance with significant margins compared to existing algorithms. In particular, compared to supervised learning algorithms, performance of our proposed algorithm is not much worse even when the amount of labeled data is very small. For example, our algorithm with only 8\% labeled data is comparable to supervised adversarial training algorithms that use all labeled data, both in terms of standard and robust accuracies on CIFAR-10.
Before and after study frameworks are widely adopted to evaluate the effectiveness of transportation policies and emerging technologies. However, many factors such as seasonal factors, holidays, and lane closure might interfere with the evaluation process by inducing variation in traffic volume during the before and after periods. In practice, limited effort has been made to eliminate the effects of these factors. In this study, an extreme gradient boosting (XGBoost)-based propensity score matching method is proposed to reduce the biases caused by traffic volume variation during the before and after periods. In order to evaluate the effectiveness of the proposed method, a corridor in the City of Chandler, Arizona where an advanced traffic signal control system has been recently implemented was selected. The results indicated that the proposed method is able to effectively eliminate the variation in traffic volume caused by the COVID-19 global Pandemic during the evaluation process. In addition, the results of the t-test and Kolmogorov-Smirnov (KS) test demonstrated that the proposed method outperforms other conventional propensity score matching methods. The application of the proposed method is also transferrable to other before and after evaluation studies and can significantly assist the transportation engineers to eliminate the impacts of traffic volume variation on the evaluation process.
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The application of Artificial Intelligence (AI) in healthcare has been revolutionary, especially with the recent advancements in transformer-based Large Language Models (LLMs). However, the task of understanding unstructured electronic medical records remains a challenge given the nature of the records (e.g., disorganization, inconsistency, and redundancy) and the inability of LLMs to derive reasoning paradigms that allow for comprehensive understanding of medical variables. In this work, we examine the power of coupling symbolic reasoning with language modeling toward improved understanding of unstructured clinical texts. We show that such a combination improves the extraction of several medical variables from unstructured records. In addition, we show that the state-of-the-art commercially-free LLMs enjoy retrieval capabilities comparable to those provided by their commercial counterparts. Finally, we elaborate on the need for LLM steering through the application of symbolic reasoning as the exclusive use of LLMs results in the lowest performance.
In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.
Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.
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