Drug discovery is vitally important for protecting human against disease. Target-based screening is one of the most popular methods to develop new drugs in the past several decades. This method efficiently screens candidate drugs inhibiting target protein in vitro, but it often fails due to inadequate activity of the selected drugs in vivo. Accurate computational methods are needed to bridge this gap. Here, we propose a novel graph multi task deep learning model to identify compounds carrying both target inhibitory and cell active (MATIC) properties. On a carefully curated SARS-CoV-2 dataset, the proposed MATIC model shows advantages comparing with traditional method in screening effective compounds in vivo. Next, we explored the model interpretability and found that the learned features for target inhibition (in vitro) or cell active (in vivo) tasks are different with molecular property correlations and atom functional attentions. Based on these findings, we utilized a monte carlo based reinforcement learning generative model to generate novel multi-property compounds with both in vitro and in vivo efficacy, thus bridging the gap between target-based and cell-based drug discovery.

The automated machine learning (AutoML) process can require searching through complex configuration spaces of not only machine learning (ML) components and their hyperparameters but also ways of composing them together, i.e. forming ML pipelines. Optimisation efficiency and the model accuracy attainable for a fixed time budget suffer if this pipeline configuration space is excessively large. A key research question is whether it is both possible and practical to preemptively avoid costly evaluations of poorly performing ML pipelines by leveraging their historical performance for various ML tasks, i.e. meta-knowledge. The previous experience comes in the form of classifier/regressor accuracy rankings derived from either (1) a substantial but non-exhaustive number of pipeline evaluations made during historical AutoML runs, i.e. 'opportunistic' meta-knowledge, or (2) comprehensive cross-validated evaluations of classifiers/regressors with default hyperparameters, i.e. 'systematic' meta-knowledge. Numerous experiments with the AutoWeka4MCPS package suggest that (1) opportunistic/systematic meta-knowledge can improve ML outcomes, typically in line with how relevant that meta-knowledge is, and (2) configuration-space culling is optimal when it is neither too conservative nor too radical. However, the utility and impact of meta-knowledge depend critically on numerous facets of its generation and exploitation, warranting extensive analysis; these are often overlooked/underappreciated within AutoML and meta-learning literature. In particular, we observe strong sensitivity to the `challenge' of a dataset, i.e. whether specificity in choosing a predictor leads to significantly better performance. Ultimately, identifying `difficult' datasets, thus defined, is crucial to both generating informative meta-knowledge bases and understanding optimal search-space reduction strategies.

Early detection of cancers has been much explored due to its paramount importance in biomedical fields. Among different types of data used to answer this biological question, studies based on T cell receptors (TCRs) are under recent spotlight due to the growing appreciation of the roles of the host immunity system in tumor biology. However, the one-to-many correspondence between a patient and multiple TCR sequences hinders researchers from simply adopting classical statistical/machine learning methods. There were recent attempts to model this type of data in the context of multiple instance learning (MIL). Despite the novel application of MIL to cancer detection using TCR sequences and the demonstrated adequate performance in several tumor types, there is still room for improvement, especially for certain cancer types. Furthermore, explainable neural network models are not fully investigated for this application. In this article, we propose multiple instance neural networks based on sparse attention (MINN-SA) to enhance the performance in cancer detection and explainability. The sparse attention structure drops out uninformative instances in each bag, achieving both interpretability and better predictive performance in combination with the skip connection. Our experiments show that MINN-SA yields the highest area under the ROC curve (AUC) scores on average measured across 10 different types of cancers, compared to existing MIL approaches. Moreover, we observe from the estimated attentions that MINN-SA can identify the TCRs that are specific for tumor antigens in the same T cell repertoire.

Understanding human behavior is an important task and has applications in many domains such as targeted advertisement, health analytics, security, and entertainment, etc. For this purpose, designing a system for activity recognition (AR) is important. However, since every human can have different behaviors, understanding and analyzing common patterns become a challenging task. Since smartphones are easily available to every human being in the modern world, using them to track the human activities becomes possible. In this paper, we extracted different human activities using accelerometer, magnetometer, and gyroscope sensors of android smartphones by building an android mobile applications. Using different social media applications, such as Facebook, Instagram, Whatsapp, and Twitter, we extracted the raw sensor values along with the attributes of $29$ subjects along with their attributes (class labels) such as age, gender, and left/right/both hands application usage. We extract features from the raw signals and use them to perform classification using different machine learning (ML) algorithms. Using statistical analysis, we show the importance of different features towards the prediction of class labels. In the end, we use the trained ML model on our data to extract unknown features from a well known activity recognition data from UCI repository, which highlights the potential of privacy breach using ML models. This security analysis could help researchers in future to take appropriate steps to preserve the privacy of human subjects.

Autonomous bin picking poses significant challenges to vision-driven robotic systems given the complexity of the problem, ranging from various sensor modalities, to highly entangled object layouts, to diverse item properties and gripper types. Existing methods often address the problem from one perspective. Diverse items and complex bin scenes require diverse picking strategies together with advanced reasoning. As such, to build robust and effective machine-learning algorithms for solving this complex task requires significant amounts of comprehensive and high quality data. Collecting such data in real world would be too expensive and time prohibitive and therefore intractable from a scalability perspective. To tackle this big, diverse data problem, we take inspiration from the recent rise in the concept of metaverses, and introduce MetaGraspNet, a large-scale photo-realistic bin picking dataset constructed via physics-based metaverse synthesis. The proposed dataset contains 217k RGBD images across 82 different article types, with full annotations for object detection, amodal perception, keypoint detection, manipulation order and ambidextrous grasp labels for a parallel-jaw and vacuum gripper. We also provide a real dataset consisting of over 2.3k fully annotated high-quality RGBD images, divided into 5 levels of difficulties and an unseen object set to evaluate different object and layout properties. Finally, we conduct extensive experiments showing that our proposed vacuum seal model and synthetic dataset achieves state-of-the-art performance and generalizes to real world use-cases.

The automatic detection and localization of anatomical features in retinal imaging data are relevant for many aspects. In this work, we follow a data-centric approach to optimize classifier training for optic nerve head detection and localization in optical coherence tomography en face images of the retina. We examine the effect of domain knowledge driven spatial complexity reduction on the resulting optic nerve head segmentation and localization performance. We present a machine learning approach for segmenting optic nerve head in 2D en face projections of 3D widefield swept source optical coherence tomography scans that enables the automated assessment of large amounts of data. Evaluation on manually annotated 2D en face images of the retina demonstrates that training of a standard U-Net can yield improved optic nerve head segmentation and localization performance when the underlying pixel-level binary classification task is spatially relaxed through domain knowledge.

Perception systems for autonomous driving have seen significant advancements in their performance over last few years. However, these systems struggle to show robustness in extreme weather conditions because sensors like lidars and cameras, which are the primary sensors in a sensor suite, see a decline in performance under these conditions. In order to solve this problem, camera-radar fusion systems provide a unique opportunity for all weather reliable high quality perception. Cameras provides rich semantic information while radars can work through occlusions and in all weather conditions. In this work, we show that the state-of-the-art fusion methods perform poorly when camera input is degraded, which essentially results in losing the all-weather reliability they set out to achieve. Contrary to these approaches, we propose a new method, RadSegNet, that uses a new design philosophy of independent information extraction and truly achieves reliability in all conditions, including occlusions and adverse weather. We develop and validate our proposed system on the benchmark Astyx dataset and further verify these results on the RADIATE dataset. When compared to state-of-the-art methods, RadSegNet achieves a 27% improvement on Astyx and 41.46% increase on RADIATE, in average precision score and maintains a significantly better performance in adverse weather conditions

The Patent Act requires an "inventor" to be a natural person, the US Court of Appeals for the Federal Circuit said, rejecting computer scientist Stephen Thaler's bid for patents on two inventions he said his DABUS system created. Thaler said in an email Friday that DABUS, which stands for "Device for the Autonomous Bootstrapping of Unified Sentience," is "natural and sentient." His attorney Ryan Abbott of Brown Neri Smith & Khan said the decision "ignores the purpose of the Patent Act" and has "real negative social consequences." He said they plan to appeal. The US Patent and Trademark Office declined to comment on the decision.

Thaler had asked for patents on behalf of his AI system Court affirms ruling that patent'inventor' must be human being Court affirms ruling that patent'inventor' must be human being The Patent Act requires an "inventor" to be a natural person, the U.S. Court of Appeals for the Federal Circuit said, rejecting computer scientist Stephen Thaler's bid for patents on two inventions he said his DABUS system created. Thaler said in an email Friday that DABUS, which stands for "Device for the Autonomous Bootstrapping of Unified Sentience," is "natural and sentient." His attorney Ryan Abbott of Brown Neri Smith & Khan said the decision "ignores the purpose of the Patent Act" and has "real negative social consequences." He said they plan to appeal. The U.S. Patent and Trademark Office declined to comment on the decision.

For decades, scientists have been giddy and citizens have been fearful of the power of computers. In 1965 Herbert Simon, a Nobel laureate in economics and also a winner of the Turing Award (considered "The Nobel Prize of computing"), predicted that "machines will be capable, within 20 years, of doing any work a man can do." His misplaced faith in computers is hardly unique. Sixty-seven years later, we are still waiting for computers to become our slaves and masters. Businesses have spent hundreds of billions of dollars on AI moonshots that have crashed and burned. Watson" was supposed to revolutionize health care and "eradicate cancer."