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Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials

Matin, Sakib, Shinkle, Emily, Pimonova, Yulia, Craven, Galen T., Pachalieva, Aleksandra, Li, Ying Wai, Barros, Kipton, Lubbers, Nicholas

arXiv.org Artificial Intelligence

Machine learning interatomic potentials (MLIPs) are a promising tool to accelerate atomistic simulations and molecular property prediction. The quality of MLIPs strongly depends on the quantity of available training data as well as the quantum chemistry (QC) level of theory used to generate that data. Datasets generated with high-fidelity QC methods, such as coupled cluster, are typically restricted to small molecules and may be missing energy gradients. With this limited quantity of data, it is often difficult to train good MLIP models. We present an ensemble knowledge distillation (EKD) method to improve MLIP accuracy when trained to energy-only datasets. In our EKD approach, first, multiple teacher models are trained to QC energies and then used to generate atomic forces for all configurations in the dataset. Next, a student MLIP is trained to both QC energies and to ensemble-averaged forces generated by the teacher models. We apply this workflow on the ANI-1ccx dataset which consists of organic molecules with configuration energies computed at the coupled cluster level of theory. The resulting student MLIPs achieve new state-of-the-art accuracy on the out-of-sample COMP6 benchmark and improved stability for molecular dynamics simulations. The EKD approach for MLIP is broadly applicable for chemical, biomolecular and materials science simulations.


Teen robotics whiz gives shelter dog a new lease on life with 3D printed prosthetic

FOX News

High school junior Sarah Barros and Amy Beth Stern of New York's Southampton Animal Shelter join'Fox & Friends First' to share the heartwarming story of a special needs shelter dog who received Barros' creation of a 3D printed prosthetic leg. A three-legged shelter dog is getting a new lease on life thanks to a high school robotics whiz and the 3D printed prosthetic leg she dreamed up to help the pooch get adopted more easily. The heartwarming story started when a school counselor approached 16-year-old Southampton High School Robotics team leader Sarah Barros with an extraordinary opportunity to put her skills to the test. "[The counselor said] 'I know you're very interested in design engineering. I heard about this great opportunity from a friend that there's a dog at the shelter who might need a leg, and this is a cool project you could take on,'" Barros said in a "Fox & Friends First" interview on Tuesday.


Battlefield demands spark AI race in Ukraine as war with Russia rages on

FOX News

It's a scenario that has played out many times both on Russian and Western social media platforms. A video of a soldier, either Ukrainian or Russian, set in a ravaged and often exposed position who is spotted before he even knows he is being tracked. The soldier attempts to run, hide or out-maneuver the relentless robot in the sky. Some react in panic, others give in to their seemingly inevitable fate. But even watching from poor-quality video feed, the viewer can see the moment when the hunted man realizes he's been bested, and there is no escape.

  Country:
  Industry: Government > Military > Army (1.00)

Spectral Analysis of Marine Debris in Simulated and Observed Sentinel-2/MSI Images using Unsupervised Classification

de Barros, Bianca Matos, Barbosa, Douglas Galimberti, Hackmann, Cristiano Lima

arXiv.org Artificial Intelligence

Marine litter poses significant threats to marine and coastal environments, with its impacts ever-growing. Remote sensing provides an advantageous supplement to traditional mitigation techniques, such as local cleaning operations and trawl net surveys, due to its capabilities for extensive coverage and frequent observation. In this study, we used Radiative Transfer Model (RTM) simulated data and data from the Multispectral Instrument (MSI) of the Sentinel-2 mission in combination with machine learning algorithms. Our aim was to study the spectral behavior of marine plastic pollution and evaluate the applicability of RTMs within this research area. The results from the exploratory analysis and unsupervised classification using the KMeans algorithm indicate that the spectral behavior of pollutants is influenced by factors such as the type of polymer and pixel coverage percentage. The findings also reveal spectral characteristics and trends of association and differentiation among elements. The applied methodology is strongly dependent on the data, and if reapplied in new, more diverse, and detailed datasets, it can potentially generate even better results. These insights can guide future research in remote sensing applications for detecting marine plastic pollution.


The real threat from artificial intelligence – basic science - KSU

#artificialintelligence

What do AI and chloroquine have in common? The reader has already understood the astronomical impact artificial intelligence (AI) has on businesses and governments, forcing large economies to make strategic plans for the technology. What not everyone understands yet are the real risks posed by the technology. A historical overview of artificial intelligence takes us on a roller coaster ride of exaggerated promises and gigantic disappointments. One of their milestones is the emergence of artificial neural networks (ANN) in 1958, when Frank Rosenblat invented the "Perceptron".


Man, 28, arrested for allegedly beating girlfriend after an Amazon Alexa device calls 911

Daily Mail - Science & tech

A New Mexico man was arrested for allegedly beating his girlfriend after their Amazon device alerted police. Eduardo Barros, 28, was with his girlfriend and her daughter at a residence in Tijeras, outside of Albuquerque, on July 2. The pair got into an argument and the confrontation became physical, according to the Bernalillo County Sheriff Department's spokesperson, Deputy Felicia Romero. Eduardo Barros, 28, (pictured), was arrested for allegedly threatening to kill his girlfriend after he mentioned'calling sheriffs' during a fight, which prompted an Alexa device to call 911 It is understood Barros allegedly became angered because of a text message that the woman received and he accused her of cheating on him. He was allegedly in possession of a firearm and threatened to kill his unidentified girlfriend, saying to her, 'Did you call the sheriffs?' A smart speaker, which was connected to a surround sound system inside the house, recognized the comment as a voice command and called 911, Romero told the New York Post.


Scientists train an AI to digitally add BIKINIS onto nude photographs

Daily Mail - Science & tech

An AI that scrawls bikinis over nude photographs of women has been developed by scientists to block racy online images. The system, built at a Catholic institute in Brazil, automatically seeks out lewd pictures and digitally adds swimwear to speed up the process of censorsing images. Researchers warned that while the AI was designed to be used for good, cyber criminals could one day reverse the process to erase bikinis from people's photos. An AI that scrawls bikinis over nude photographs of women has been developed by scientists to block racy online images. Pictured are some of the AI's successful (centre row) and unsuccessful (bottom row) attempts to censor nude images (top line) The AI was trained by software engineers at the Pontifical Catholic University of Rio Grande do Sul using 2,000 images of women.


Fake prudes: Spoilsport AI bot taught to daub bikinis on naked chicks

#artificialintelligence

NSFW Artificially intelligent software is used more and more to automatically detect and ban nude images on social networks and similar sites. However, today's algorithms and models aren't perfect at clocking racy snaps, and a lot of content moderation still falls to humans. Enter an alternative solution: use AI to magically draw bikinis on photos to, er, cover up a woman's naughty bits. A group of researchers from the Pontifical Catholic University of Rio Grande do Sul, Brazil, have trained generative adversarial networks to perform this very act, and automatically censor nudity. In a paper for the IEEE International Joint Conference on Neural Networks (IJCNN) in Rio de Janeiro earlier this month, the eggheads presented some of their results.


What is the Internet of Things

#artificialintelligence

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Alexa calls cops on man allegedly beating his girlfriend

FOX News

A New Mexico man was arrested for allegedly beating his girlfriend and threatening to kill her -- after Amazon's Alexa called police, authorities said. Eduardo Barros, 28, became angered with his unidentified girlfriend while housesitting in Tijeras, about 15 miles east of Albuquerque, and the dispute suddenly turned physical on July 2, authorities said. During the assault, Barros waved a gun and threatened to kill the woman before he allegedly asked: "Did you call the sheriffs?" The question was inadvertently picked up by the smart speaker and the voice-powered virtual assistant recognized the phrase as a command -- prompting it to call 911, Bernallillo County Sheriff's Department Deputy Felicia Romero confirmed to The Post on Monday. It's unclear whether the speaker was connected to an Amazon Echo or Echo Dot device, but the Alexa virtual assistant was connected to a landline in the home, Romero said.