Computational approaches to drug discovery can reduce the time and cost associated with experimental assays and enable the screening of novel chemotypes. Structure-based drug design methods rely on scoring functions to rank and predict binding affinities and poses. The ever-expanding amount of protein-ligand binding and structural data enables the use of deep machine learning techniques for protein-ligand scoring. We describe convolutional neural network (CNN) scoring functions that take as input a comprehensive 3D representation of a protein-ligand interaction. A CNN scoring function automatically learns the key features of protein-ligand interactions that correlate with binding. We train and optimize our CNN scoring functions to discriminate between correct and incorrect binding poses and known binders and non-binders. We find that our CNN scoring function outperforms the AutoDock Vina scoring function when ranking poses both for pose prediction and virtual screening.

"We are to admit no more causes of natural things than such as are both true and sufficient to explain their appearances." "When you have two competing theories that make exactly the same predictions, the simpler one is the better." One famous example of Occam's Razor in action is found in conspiracy theories surrounding the NASA moon landings. Many conspiracy theorists believe that the first Moon Landing was staged and filmed in a studio, part of an elaborate hoax. Their justification relies upon many twisted and convoluted theories, whereas the NASA argument is fairly straightforward.

Clustering is a fundamental problem in statistics and machine learning. Lloyd's algorithm, proposed in 1957, is still possibly the most widely used clustering algorithm in practice due to its simplicity and empirical performance. However, there has been little theoretical investigation on the statistical and computational guarantees of Lloyd's algorithm. This paper is an attempt to bridge this gap between practice and theory. We investigate the performance of Lloyd's algorithm on clustering sub-Gaussian mixtures. Under an appropriate initialization for labels or centers, we show that Lloyd's algorithm converges to an exponentially small clustering error after an order of $\log n$ iterations, where $n$ is the sample size. The error rate is shown to be minimax optimal. For the two-mixture case, we only require the initializer to be slightly better than random guess. In addition, we extend the Lloyd's algorithm and its analysis to community detection and crowdsourcing, two problems that have received a lot of attention recently in statistics and machine learning. Two variants of Lloyd's algorithm are proposed respectively for community detection and crowdsourcing. On the theoretical side, we provide statistical and computational guarantees of the two algorithms, and the results improve upon some previous signal-to-noise ratio conditions in literature for both problems. Experimental results on simulated and real data sets demonstrate competitive performance of our algorithms to the state-of-the-art methods.

Heart diseases constitute a global health burden, and the problem is exacerbated by the error-prone nature of listening to and interpreting heart sounds. This motivates the development of automated classification to screen for abnormal heart sounds. Existing machine learning-based systems achieve accurate classification of heart sound recordings but rely on expert features that have not been thoroughly evaluated on noisy recordings. Here we propose a segmental convolutional neural network architecture that achieves automatic feature learning from noisy heart sound recordings. Our experiments show that our best model, trained on noisy recording segments acquired with an existing hidden semi-markov model-based approach, attains a classification accuracy of 87.5% on the 2016 PhysioNet/CinC Challenge dataset, compared to the 84.6% accuracy of the state-of-the-art statistical classifier trained and evaluated on the same dataset. Our results indicate the potential of using neural network-based methods to increase the accuracy of automated classification of heart sound recordings for improved screening of heart diseases.

Accurately predicting drug responses to cancer is an important problem hindering oncologists' efforts to find the most effective drugs to treat cancer, which is a core goal in precision medicine. The scientific community has focused on improving this prediction based on genomic, epigenomic, and proteomic datasets measured in human cancer cell lines. Real-world cancer cell lines contain noise, which degrades the performance of machine learning algorithms. This problem is rarely addressed in the existing approaches. In this paper, we present a noise-filtering approach that integrates techniques from numerical linear algebra and information retrieval targeted at filtering out noisy cancer cell lines. By filtering out noisy cancer cell lines, we can train machine learning algorithms on better quality cancer cell lines. We evaluate the performance of our approach and compare it with an existing approach using the Area Under the ROC Curve (AUC) on clinical trial data. The experimental results show that our proposed approach is stable and also yields the highest AUC at a statistically significant level.

Smoking cigarettes is the leading cause of lung cancer, the most common cause of cancer death in the world. But nearly 20 percent of lung-cancer diagnoses are made in people who are non-smokers. That means in addition to smoking, geographic, demographic and genetic factors play a role in the devastating disease. A project from Microsoft's research labs is exploring the feasibility of using anonymized web search data to learn more about lung-cancer risk factors and provide early warning to people who are candidates for disease screening. The findings, published Thursday in JAMA Oncology, extend research that team members published last June on the feasibility of using the text of questions people ask search engines to predict diagnoses of pancreatic cancer.

Artificial intelligence software can now help cops spot new or previously unknown child sexual abuse media and prosecute offenders. The toolkit, described in a paper published in Digital Investigation, automatically detects new child sexual abuse photos and videos in online peer-to-peer networks. The new approach combines automatic filename and media analysis techniques in an intelligent filtering module, which can identify new criminal media and distinguish it from other media being shared, such as adult pornography. Spotting newly produced media online can give law enforcement agencies the fresh evidence they need to find and prosecute offenders. "Identifying new child sexual abuse media is critical because it can indicate recent or ongoing child abuse," said lead study author Claudia Peersman from Lancaster University.

In this post, we'll use a supervised machine learning technique called logistic regression to predict delayed flights. But before we proceed, I like to give condolences to the family of the the victims of the Germanwings tragedy.

EVERY day more than 8,000 containers flow through the Port of Rotterdam. But only a fraction are selected to pass through a giant x-ray machine to check for illicit contents. The machine, made by Rapiscan, an American firm, can capture images as the containers move along a track at 15kph (9.3mph). But it takes time for a human to inspect each scan for anything suspicious--and in particular for small metallic objects that might be weapons. To increase this inspection rate would require a small army of people.

Lift Charts & Gain Charts: These are widely used in campaign targeting problems, to determine which decile can we target customers for a specific campaign. Also, it tells you how much response you can expect from the new target base. ROC Curve: The ROC curve is the plot between false positive rate and True Positive rate. Gini coefficient: This is the ratio of area between the ROC curve and the diagonal line & the area of the above triangle Cross Validation: splitting the data into two parts, where one part is used for "training" your model, and the second part is used to make predictions. By this you can test the model on the data that was "not seen" by it previously, and check how it could possibly behave with external data.