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AI transformer models touted to help design new drugs

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Special report AI can study chemical molecules in ways scientists can't comprehend, automatically predicting complex protein structures and designing new drugs, despite having no real understanding of science. The power to design new drugs at scale is no longer limited to Big Pharma. Startups armed with the right algorithms, data, and compute can invent tens of thousands of molecules in just a few hours. New machine learning architectures, including transformers, are automating parts of the design process, helping scientists develop new drugs for difficult diseases like Alzheimer's, cancer, or rare genetic conditions. In 2017, researchers at Google came up with a method to build increasingly bigger and more powerful neural networks.


Widely Available AI Could Have Deadly Consequences

WIRED

In September 2021, scientists Sean Ekins and Fabio Urbina were working on an experiment they had named the "Dr. The Swiss government's Spiez laboratory had asked them to find out what would happen if their AI drug discovery platform, MegaSyn, fell into the wrong hands. In much the way undergraduate chemistry students play with ball-and-stick model sets to learn how different chemical elements interact to form molecular compounds, Ekins and his team at Collaborations Pharmaceuticals used publicly available databases containing the molecular structures and bioactivity data of millions of molecules to teach MegaSyn how to generate new compounds with pharmaceutical potential. The plan was to use it to accelerate the drug discovery process for rare and neglected diseases. The best drugs are ones with high specificity--acting only on desired or targeted cells or neuroreceptors, for instance--and low toxicity to reduce ill effects.


A Sensor Sniffs for Cancer, Using Artificial Intelligence

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Researchers at Memorial Sloan Kettering Cancer Center (MSK) have developed a sensor that can be trained to sniff for cancer, with the help of artificial intelligence. Although the training doesn't work the same way one trains a police dog to sniff for explosives or drugs, the sensor has some similarity to how the nose works. The nose can detect more than a trillion different scents, even though it has just a few hundred types of olfactory receptors. The pattern of which odor molecules bind to which receptors creates a kind of molecular signature that the brain uses to recognize a scent. Like the nose, the cancer detection technology uses an array of multiple sensors to detect a molecular signature of the disease.


Bayesian Machine Learning (Part 8) - AI Summary

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Now from the above figure we can say the error is very small as the gaussian distribution is conveniently satisfying the job. Another word'field' is basically coming from electromagnetism theory of physics, as this approximation methodology incorporates the impact of nearby neighbors in making the decision, thus incorporating the fields impacts of all neighbors. Step 3: now the expression of KL divergence is used to differentiate and minimize the distance between the posterior and approximation. By taking q(z k) as common and treating the remain multiplier as a constant and for the second object for P(z*), it becomes as Expected value for the random variable q(z 1)*q(z 2) … q(z i) where i! Let us take a working example to understand the concept of mean field approximation in more practical manner.


A Smarter Way To Develop New Drugs Using Artificial Intelligence

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MIT scientists have developed a machine learning model that proposes new molecules for the drug discovery process, while ensuring the molecules it suggests can actually be synthesized in a laboratory. A new artificial intelligence technique has been developed that only proposes candidate molecules that can actually be produced in a lab. Pharmaceutical companies are using artificial intelligence to streamline the process of discovering new medicines. Machine-learning models can propose new molecules that have specific properties which could fight certain diseases, accomplishing in minutes what might take humans months to achieve manually. But there's a major hurdle that holds these systems back: The models frequently suggest new molecular structures that are difficult or impossible to produce in a laboratory.


AI roundup: topics – TechCrunch

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Welcome to Perceptron, TechCrunch's weekly roundup of AI news and research from around the world. Machine learning is a key technology in practically every industry now, and there's far too much happening for anyone to keep up with it all. This column aims to collect some of the most interesting recent discoveries and papers in the field of artificial intelligence -- and explain why they matter. This week's roundup starts with a pair of forward-thinking studies from Facebook/Meta. The first is a collaboration with the University of Illinois at Urbana-Champaign that aims at reducing the amount of emissions from concrete production. Concrete accounts for some 8 percent of carbon emissions, so even a small improvement could help us meet climate goals.


Bayesian Machine Learning (Part 8) - DataScienceCentral.com

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Have you ever asked a question, why do we need to calculate the exact Posterior distribution? To understand the answer of the above question, I would like you to re-visit our basic Baye's rule. So, what if we try and approximate our posterior! Will it impact our results? The computation of the exact posterior of the above distribution is very difficult.


What's next for AlphaFold and the AI protein-folding revolution

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For more than a decade, molecular biologist Martin Beck and his colleagues have been trying to piece together one of the world's hardest jigsaw puzzles: a detailed model of the largest molecular machine in human cells. This behemoth, called the nuclear pore complex, controls the flow of molecules in and out of the nucleus of the cell, where the genome sits. Hundreds of these complexes exist in every cell. Each is made up of more than 1,000 proteins that together form rings around a hole through the nuclear membrane. These 1,000 puzzle pieces are drawn from more than 30 protein building blocks that interlace in myriad ways. Making the puzzle even harder, the experimentally determined 3D shapes of these building blocks are a potpourri of structures gathered from many species, so don't always mesh together well. And the picture on the puzzle's box -- a low-resolution 3D view of the nuclear pore complex -- lacks sufficient detail to know how many of the pieces precisely fit together. In 2016, a team led by Beck, who is based at the Max Planck Institute of Biophysics (MPIBP) in Frankfurt, Germany, reported a model1 that covered about 30% of the nuclear pore complex and around half of the 30 building blocks, called Nup proteins.


Widespread Brain Receptor Hides Surprising Mechanism of Action - Neuroscience News

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One of the most important molecules in the brain doesn't work quite the way scientists thought it did, according to new work by researchers at Columbia University Vagelos College of Physicians and Surgeons and Carnegie Mellon University. The results, published April 20 in Nature, may aid the development of a new generation of more effective neurological and psychiatric therapies with fewer side effects. The new research takes a close look at glutamate, the most prevalent neurotransmitter in the brain. Glutamate binds to receptors on brain cells, which opens a channel into the cell, allowing ions to pass through to propagate an electrical signal. "The way the brain works is through communication between neurons, and these are the main receptors which allow this communication," says Alexander Sobolevsky, Ph.D., associate professor of biochemistry and molecular biophysics at Columbia and senior author on the paper.


A smarter way to develop new drugs

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Pharmaceutical companies are using artificial intelligence to streamline the process of discovering new medicines. Machine-learning models can propose new molecules that have specific properties which could fight certain diseases, doing in minutes what might take humans months to achieve manually. But there's a major hurdle that holds these systems back: The models often suggest new molecular structures that are difficult or impossible to produce in a laboratory. If a chemist can't actually make the molecule, its disease-fighting properties can't be tested. A new approach from MIT researchers constrains a machine-learning model so it only suggests molecular structures that can be synthesized.