Chemistry

The latest update of DeepMind’s AlphaFold model is designed to find the structures of not just proteins but all biologically active molecules as well as interactions between them.

A robot outperformed human chemists at synthesizing chemicals. Researchers at University of Amsterdam built RoboChem, an integrated robotic system that learned to design light-activated chemical reactions while achieving optimal yields and throughput.

A growing number of AI models can be put to purposes their designers didn’t envision. Does that include heinous deeds?

Nvidia, known for chips designed to process AI systems, is providing access to large language models. Nvidia announced early access to NeMo LLM and BioNeMo, cloud-computing services that enable developers to generate text and biological sequences respectively.

The authors trained a modified GNN on a dataset of 18 million molecules to find molecular properties.

Pharmaceutical companies in several countries are hiring machine learning engineers at increasing rates.

Convolutional neural networks separate proteins into functional families without considering their shapes.

A machine learning method could help chemists formulate pesticides that target harmful insects but leave bees alone. Researchers at Oregon State University developed models that classify whether or not a chemical is fatally toxic to bees.

DeepMind opened access to AlphaFold, a model that finds the shapes of proteins, and to its output so far — a potential cornucopia for biomedical research. The research lab, a division of Google’s parent company Alphabet, made AlphaFold freely available.

Transformer models trained on sequences of amino acids that form proteins have had success classifying and generating viable sequences. New research shows that they also capture information about protein structure.

Many medical drugs work by modulating the body’s production of specific proteins. Recent research aimed to predict this activity, enabling researchers to identify drugs that might counteract the effects of Covid-19.

Neural nets could speed up development of new materials.What’s new: A deep learning system from Sandia National Laboratories dramatically accelerated simulations that help scientists understand how changes to the design or fabrication of a material change its properties.

Covid Moonshot, an open-source project to vet potential medicines using machine learning, is closing in on compounds that might help curb Covid-19. Four new antiviral drugs identified by the project are ready to advance to animal trials.

Who needs cows when you can make milk from scratch? NotMilk, a dairy-free milk substitute that was designed with help from a deep learning model, made its debut in American grocery stores.

Machine learning is helping to design energy cells that charge faster and last longer. Battery developers are using ML algorithms to devise new chemicals, components, and charging techniques faster than traditional techniques allow.