arXiv research

The spectacular expansion of the Internet has led to the development of a new research problem in the field of natural language processing: automatic toxic comment detection, since many countries prohibit hate speech in public media. There is no clear and formal definition of hate, offensive, toxic and abusive speeches…

Paper develops a fast Bayesian method to predict toxic trades in financial transactions.

Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce. In this paper, we propose a novel machine learning approach for the prediction o…

Everyday we are exposed to various chemicals via food additives, cleaning and cosmetic products and medicines -- and some of them might be toxic. However testing the toxicity of all existing compounds by biological experiments is neither financially nor logistically feasible. Therefore the government agencies NIH, EPA …

We refine toxicity bounds for dynamic liquidation incentives in CP-AMM systems.

CondMTL improves toxicity detection by learning group-specific representations.

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning, prediction accuracy levels obtained by even very recent methods are not yet ver…

Model optimizes trading strategy with unobservable toxicity.

SEEDA optimizes dose allocation in clinical trials to balance efficacy and safety.

Toxicity prediction of chemical compounds is a grand challenge. Lately, it achieved significant progress in accuracy but using a huge set of features, implementing a complex blackbox technique such as a deep neural network, and exploiting enormous computational resources. In this paper, we strongly argue for the models…

New method designs antimicrobial peptides with high potency and low toxicity.

To identify and classify toxic online commentary, the modern tools of data science transform raw text into key features from which either thresholding or learning algorithms can make predictions for monitoring offensive conversations. We systematically evaluate 62 classifiers representing 19 major algorithmic families …

Many modern data sets are sampled with error from complex high-dimensional surfaces. Methods such as tensor product splines or Gaussian processes are effective/well suited for characterizing a surface in two or three dimensions but may suffer from difficulties when representing higher dimensional surfaces. Motivated by…

Toxicity analysis and prediction are of paramount importance to human health and environmental protection. Existing computational methods are built from a wide variety of descriptors and regressors, which makes their performance analysis difficult. For example, deep neural network (DNN), a successful approach in many o…

We propose the development of a prediction market for forecasting prices for "toxic assets" to be transferred from Irish banks to the National Asset Management Agency (NAMA). Such a market allows market participants to assume a stake in a security whose value is tied to a future event. We propose that securities are cr…

This paper improves bond market making by adjusting hit-ratios for client flow quality.

Bayesian framework improves minority class performance in class-imbalanced data.

CogMol designs novel drug-like molecules for SARS-CoV-2 targets.

Univariate and multivariate feature selection methods can be used for biomarker discovery in analysis of toxicant exposure. Among the univariate methods, differential expression analysis (DEA) is often applied for its simplicity and interpretability. A characteristic of methods for DEA is that they treat genes individu…

Financial institutions face new model risks with AI, requiring enhanced model risk management.

Shared Keyboard design improves phase I clinical trials by borrowing information across doses.

Machine Learning (ML) is increasingly applied in real-life scenarios, raising concerns about bias in automatic decision making. We focus on bias as a notion of opinion exclusion, that stems from the direct application of traditional ML pipelines to infer subjective properties. We argue that such ML systems should be ev…

In this paper, we study counterfactual fairness in text classification, which asks the question: How would the prediction change if the sensitive attribute referenced in the example were different? Toxicity classifiers demonstrate a counterfactual fairness issue by predicting that "Some people are gay" is toxic while "…

New framework controls statistical dispersion for high-stakes applications.

This research secures deployed sentiment analysis models by identifying and defending against attack vectors.

Researchers develop method to protect against 'weight poisoning' attacks on pre-trained models.

In the last few years, we have seen the transformative impact of deep learning in many applications, particularly in speech recognition and computer vision. Inspired by Google's Inception-ResNet deep convolutional neural network (CNN) for image classification, we have developed "Chemception", a deep CNN for the predict…

The meteoric rise of deep learning models in computer vision research, having achieved human-level accuracy in image recognition tasks is firm evidence of the impact of representation learning of deep neural networks. In the chemistry domain, recent advances have also led to the development of similar CNN models, such …

For quantitative structure-property relationship (QSPR) studies in chemoinformatics, it is important to get interpretable relationship between chemical properties and chemical features. However, the predictive power and interpretability of QSPR models are usually two different objectives that are difficult to achieve s…

Proposes a method to generate text that adheres to logical constraints.

FLAIR measures LP competitiveness in AMMs, improving LP performance evaluations.

Proposes semi-supervised feature ranking for handling high-dimensional, unlabeled data.

Machine learning helps predict smoke types for safer forest burns.

Bayesian methods improve drug discovery experiment design.

A simple strategy optimizes broker-client trading, reducing price discounts for informed traders.

Deep learning methods are often difficult to apply in the legal domain due to the large amount of labeled data required by deep learning methods. A recent new trend in the deep learning community is the application of multi-task models that enable single deep neural networks to perform more than one task at the same ti…

We study the problem of finding the optimal dosage in early stage clinical trials through the multi-armed bandit lens. We advocate the use of the Thompson Sampling principle, a flexible algorithm that can accommodate different types of monotonicity assumptions on the toxicity and efficacy of the doses. For the simplest…

Causal ML predicts treatment outcomes, aiding personalized medicine.

The paper examines statistical properties of IL and LVR in automated market makers.

Deep neural networks have outperformed existing machine learning models in various molecular applications. In practical applications, it is still difficult to make confident decisions because of the uncertainty in predictions arisen from insufficient quality and quantity of training data. Here, we show that Bayesian ne…

High Frequency Trading (HFT) represents an ever growing proportion of all financial transactions as most markets have now switched to electronic order book systems. The main goal of the paper is to propose continuous time equations which generalize the self-financing relationships of frictionless markets to electronic …

The Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) properties of drug candidates are estimated to account for up to 50% of all clinical trial failures. Predicting ADMET properties has therefore been of great interest to the cheminformatics and medicinal chemistry communities in recent decades. …

Study examines how industrial emissions evolve over time in response to various factors.

The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery. Creating predictive models conventionally requires substantial trial-and-error for the …

Classifying chemicals according to putative modes of action (MOAs) is of paramount importance in the context of risk assessment. However, current methods are only able to handle a very small proportion of the existing chemicals. We address this issue by proposing an integrative deep learning architecture that learns a …

Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from informationbottlenecks because they only pass information from a graph node to its d…

Unified benchmarks assess data poisoning and backdoor attacks.

Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution networks to predication molecular properties. However, graph convolutional network…