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The AI-based program AlphaFold predicts a protein's 3D structure with remarkable accuracy. However, it tends to reduce heterogeneous structures to a single dominant conformation, or shape, and overlooks experimental conditions that can alter local structure. Researchers at the Institute of Science and Technology Austria (ISTA) and international collaborators have now developed a way to guide AlphaFold with experimental data. Their approach, published in, paves the way for improved future predictive models. Our understanding of molecular structures is considerably influenced by X-ray crystallography--a technique that has served as structural biology's central pillar for many decades.

We present Shape Non-rigid Kinematics (SNK), a novel zero-shot method for non-rigid shape matching that eliminates the need for extensive training or ground truth data. SNK operates on a single pair of shapes, and employs a reconstructionbased strategy using an encoder-decoder architecture, which deforms the source shape to closely match the target shape. During the process, an unsupervised functional map is predicted and converted into a point-to-point map, serving as a supervisory mechanism for the reconstruction. To aid in training, we have designed a new decoder architecture that generates smooth, realistic deformations. SNK demonstrates competitive results on traditional benchmarks, simplifying the shapematching process without compromising accuracy. Our code can be found online: https://github.com/pvnieo/SNK.

Neural Information Processing Systems http://nips.cc/

From acomputational point of view,this problem is equivalent to the quadratic assignment problem, and as such is an NP-hard problem (Burkard et al., 1998).