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Graph Denoising Diffusion for Inverse Protein Folding

Neural Information Processing Systems

Inverse protein folding is challenging due to its inherent one-to-many mapping characteristic, where numerous possible amino acid sequences can fold into a single, identical protein backbone. This task involves not only identifying viable sequences but also representing the sheer diversity of potential solutions. However, existing discriminative models, such as transformer-based auto-regressive models, struggle to encapsulate the diverse range of plausible solutions. In contrast, diffusion probabilistic models, as an emerging genre of generative approaches, offer the potential to generate a diverse set of sequence candidates for determined protein backbones. We propose a novel graph denoising diffusion model for inverse protein folding, where a given protein backbone guides the diffusion process on the corresponding amino acid residue types. The model infers the joint distribution of amino acids conditioned on the nodes' physiochemical properties and local environment. Moreover, we utilize amino acid replacement matrices for the diffusion forward process, encoding the biologically meaningful prior knowledge of amino acids from their spatial and sequential neighbors as well as themselves, which reduces the sampling space of the generative process. Our model achieves state-of-the-art performance over a set of popular baseline methods in sequence recovery and exhibits great potential in generating diverse protein sequences for a determined protein backbone structure.


The best brownie recipe, according to science

Popular Science

Fat is key for fudgy brownies. More information Adding us as a Preferred Source in Google by using this link indicates that you would like to see more of our content in Google News results. Breakthroughs, discoveries, and DIY tips sent six days a week. Astronauts aboard the International Space Station have brownies on their menu too . But what makes a perfect brownie?


The invisibility cloak inventor now has better tricks up his sleeve

New Scientist

John Pendry is known for creating an invisibility cloak. John Pendry's kitchen is dominated by a huge photograph of what looks like the view through a kaleidoscope: dizzying shards of purple, green, yellow and white. Given that Pendry is famous above all else for inventing an invisibility cloak - a device that can bend light around objects - I wonder if I am looking at something related to that. But no, he tells me, the image simply shows crystals of vitamin C magnified many times. All that invisibility-cloak stuff is in the past, he says, and he has moved on to "more exciting things".


Protein contact prediction from amino acid co-evolution using convolutional networks for graph-valued images

Neural Information Processing Systems

Proteins are responsible for most of the functions in life, and thus are the central focus of many areas of biomedicine. Protein structure is strongly related to protein function, but is difficult to elucidate experimentally, therefore computational structure prediction is a crucial task on the way to solve many biological questions. A contact map is a compact representation of the three-dimensional structure of a protein via the pairwise contacts between the amino acids constituting the protein. We use a convolutional network to calculate protein contact maps from detailed evolutionary coupling statistics between positions in the protein sequence. The input to the network has an image-like structure amenable to convolutions, but every "pixel" instead of color channels contains a bipartite undirected edge-weighted graph. We propose several methods for treating such "graph-valued images" in a convolutional network. The proposed method outperforms state-of-the-art methods by a considerable margin.


4 myths about backyard birds, debunked

Popular Science

Don't worry, rice doesn't make birds explode. Rice won't make birds explode, but that doesn't mean you should throw it. Breakthroughs, discoveries, and DIY tips sent six days a week. Spring is on the way in the Northern Hemisphere, meaning the birds in our backyards will soon make a lot more noise than before. I, for one, am excited.


I Learned More Than I Thought I Would From Using Food-Tracking Apps

WIRED

The app reads your email inbox and your meeting calendar, then gives you a short audio summary. It can help you spend less time scrolling, but of course, there are privacy drawbacks to consider.


How marine mammals stay hydrated in a salty sea

Popular Science

This adorable sea lion has to eat five to eight percent of its body weight every day to stay healthy and hydrated. Breakthroughs, discoveries, and DIY tips sent six days a week. Over the long and complicated course of evolutionary history, mammals independently turned towards water to make a home multiple times. While many of the warm-blooded animals that abandoned dry land for a watery habitat no longer exist, we still have plenty of stunning examples: Think dolphins, whales, manatees, porpoises. There's even a whole suborder of carnivores called the pinnipeds, which includes seals, sea lions, and walruses who move between land and water.


'It's survival of the fittest': the UK kebab chain seeking an edge with robot slicers

The Guardian

'People are being more discerning about spending money,' he says. 'People are being more discerning about spending money,' he says. T hey are already packing our groceries and delivering shopping. Now robots are coming to the kebab shop, alongside self-service screens and loyalty apps, as takeaways look for ways to tackle rising costs. German Doner Kebab (GDK), a perhaps surprisingly British-owned chain that has been springing up across the country, has turned to technology to keep its fast food business buzzing in the face of rising costs and tough times on the high street.