Goto

Collaborating Authors

Chemicals


MIT accelerates the discovery of new 3D printing materials with open-source AI platform

#artificialintelligence

A partnership between the Massachusetts Institute of Technology and the chemical giant BASF has managed to successfully create an AI-driven process to speed up the discovery of custom 3D printing materials. Chemists usually develop a few iterations of a material candidate over a couple of days and test them in the lab. The new machine-learning algorithm can churn out hundreds of those iterations with the desired characteristics in the same timeframe. This would save time and raw material costs, as well as lessen the environmental impact of the discarded chemicals. Not only that, but the algorithm may also come up with ideas that the material's engineer could have overlooked for various reasons.


Catalyst 21.09 release -- top3 features

#artificialintelligence

More examples you could find under our self-supervised folder. We are also working on a large-scale self-supervised training blog post, so stay tuned!


Multi-Head Model for License Plate OCR in Catalyst

#artificialintelligence

In this post, we will build a license plate (LP) OCR model with Catalyst. There are different approaches to this issue, and we will build a multi-head classification model. We are going to use a Russian LP dataset gathered by Nomeroff Net. The model takes LP images and returns their texts as strings. It consists of a feature extractor backbone and several classification heads.


Spectroscopy and Chemometrics/Machine Learning News Weekly #38, 2021

#artificialintelligence

Classification and adulterant detection in" LINK "Agronomy: Phenotyping and Validation of Root Morphological Traits in Barley (Hordeum vulgare L.)" LINK "Comparison of wavelength selected methods for improving of prediction performance of PLS model to determine aflatoxin B1 (AFB1) in wheat samples during storage" LINK "A Brief History of Whiskey Adulteration and the Role of Spectroscopy Combined with Chemometrics in the Detection of Modern Whiskey Fraud" LINK Equipment for Spectroscopy "Feasibility study of detecting palm oil adulteration with recycled cooking oil using handheld Near-infrared spectrometer" LINK Environment NIR-Spectroscopy Application "Spatial Prediction of Calcium Carbonate and Clay Content in Soils using Airborne Hyperspectral Data" LINK "Monitoring the soil copper pollution degree based on the reflectance spectrum of an arid desert plant" LINK "Micromachines: Visualization of Local Concentration and Viscosity Distribution during Glycerol-Water Mixing in a Y-Shape ...


Machine learning pinpoints genes that enable plants to grow more with less fertilizer

#artificialintelligence

Machine learning can pinpoint "genes of importance" that help crops to grow with less fertilizer, according to a new study published in Nature Communications. It can also predict additional traits in plants and disease outcomes in animals, illustrating its applications beyond agriculture. Using genomic data to predict outcomes in agriculture and medicine is both a promise and challenge for systems biology. Researchers have been working to determine how to best use the vast amount of genomic data available to predict how organisms respond to changes in nutrition, toxins, and pathogen exposure-;which in turn would inform crop improvement, disease prognosis, epidemiology, and public health. However, accurately predicting such complex outcomes in agriculture and medicine from genome-scale information remains a significant challenge. In the Nature Communications study, NYU researchers and collaborators in the U.S. and Taiwan tackled this challenge using machine learning, a type of artificial intelligence used to detect patterns in data.


Artificial Intelligence Uncovers "Genes of Importance" in Agriculture and Medicine

#artificialintelligence

Machine learning can pinpoint "genes of importance" that help crops to grow with less fertilizer, according to a new study published in Nature Communications. It can also predict additional traits in plants and disease outcomes in animals, illustrating its applications beyond agriculture. Using genomic data to predict outcomes in agriculture and medicine is both a promise and challenge for systems biology. Researchers have been working to determine how to best use the vast amount of genomic data available to predict how organisms respond to changes in nutrition, toxins, and pathogen exposure--which in turn would inform crop improvement, disease prognosis, epidemiology, and public health. However, accurately predicting such complex outcomes in agriculture and medicine from genome-scale information remains a significant challenge.


Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

arXiv.org Machine Learning

Approximate methods, such as empirical force fields (FFs) [1-3], are an integral part of modern computational chemistry and materials science. While the application of first-principles methods, such as density functional theory (DFT), to even moderately sized molecular and material systems is computationally very expensive, approximate methods allow for simulations of large systems over long time scales. During the last decades, machine-learned potentials (MLPs) [4-33] have risen in popularity due to their ability to be as accurate as the respective first principles reference methods, the transferability to arbitrary-sized systems, and the capability of describing bond breaking and bond formation as opposed to empirical FFs [34]. Interpolating abilities of neural networks (NNs) [35] promoted their broad application in computational chemistry and materials science. NNs were initially applied to represent potential energy surfaces (PESs) of small atomistic systems [36, 37] and were later extended to high-dimensional systems [21].


Inverse design of 3d molecular structures with conditional generative neural networks

arXiv.org Machine Learning

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a conditional generative neural network for 3d molecular structures with specified structural and chemical properties. This approach is agnostic to chemical bonding and enables targeted sampling of novel molecules from conditional distributions, even in domains where reference calculations are sparse. We demonstrate the utility of our method for inverse design by generating molecules with specified composition or motifs, discovering particularly stable molecules, and jointly targeting multiple electronic properties beyond the training regime.


Computer Vision in Agriculture

#artificialintelligence

In today's fast-paced world of city living and stressful work-life imbalances, especially on the (hopefully) tail-end of a year of pandemic quarantine measures, many young workers are yearning to get closer to nature and family. In the face of re-emerging commutes and the push-and-pull of back-to-the-office versus hybrid or fully-remote working, many young robots would rather ditch the status quo and return to the countryside to scratch a living from the land like their ancestors before them. And they'll bring lasers, too. Of course, we're not talking about the weary office drones being herded back to the office after a year of blissfully working at home, but of robots armed with deep learning computer vision systems and precision actuators for a new breed of farming automation. This new breed of automated agriculture promises to decrease inputs and the side-effects of modern agriculture, while helping farmers deal with everything from labor shortages to climate change.


Surrey builds AI to find anti-ageing chemical compounds

#artificialintelligence

In a paper published by Nature Communication's Scientific Reports, a team of chemists from Surrey built a machine learning model based on the information from the DrugAge database to predict whether a compound can extend the life of Caenorhabditis elegans – a translucent worm that shares a similar metabolism to humans. The worm's shorter lifespan gave the researchers the opportunity to see the impact of the chemical compounds. "Ageing is increasingly being recognised as a set of diseases in modern medicine, and we can apply the tools of the digital world, such as AI, to help slow down or protect against ageing and age-related diseases. Our study demonstrates the revolutionary ability of AI to aid the identification of compounds with anti-ageing properties." "This research shows the power and potential of AI, which is a speciality of the University of Surrey, to drive significant benefits in human health."