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  1. Abstract Motivation

    Multiple sequence alignments (MSAs) of homologous sequences contain information on structural and functional constraints and their evolutionary histories. Despite their importance for many downstream tasks, such as structure prediction, MSA generation is often treated as a separate pre-processing step, without any guidance from the application it will be used for.

    Results

    Here, we implement a smooth and differentiable version of the Smith–Waterman pairwise alignment algorithm that enables jointly learning an MSA and a downstream machine learning system in an end-to-end fashion. To demonstrate its utility, we introduce SMURF (Smooth Markov Unaligned Random Field), a new method that jointly learns an alignment and the parameters of a Markov Random Field for unsupervised contact prediction. We find that SMURF learns MSAs that mildly improve contact prediction on a diverse set of protein and RNA families. As a proof of concept, we demonstrate that by connecting our differentiable alignment module to AlphaFold2 and maximizing predicted confidence, we can learn MSAs that improve structure predictions over the initial MSAs. Interestingly, the alignments that improve AlphaFold predictions are self-inconsistent and can be viewed as adversarial. This work highlights the potential of differentiable dynamic programming to improve neural network pipelines that rely on an alignment and the potential dangers of optimizing predictions of protein sequences with methods that are not fully understood.

    Availability and implementation

    Our code and examples are available at: https://github.com/spetti/SMURF.

    Supplementary information

    Supplementary data are available at Bioinformatics online.

     
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  2. null (Ed.)
    Table2Text systems generate textual output based on structured data utilizing machine learning. These systems are essential for fluent natural language interfaces in tools such as virtual assistants; however, left to generate freely these ML systems often produce misleading or unexpected outputs. GenNI (Generation Negotiation Interface) is an interactive visual system for high-level human-AI collaboration in producing descriptive text. The tool utilizes a deep learning model designed with explicit control states. These controls allow users to globally constrain model generations, without sacrificing the representation power of the deep learning models. The visual interface makes it possible for users to interact with AI systems following a Refine-Forecast paradigm to ensure that the generation system acts in a manner human users find suitable. We report multiple use cases on two experiments that improve over uncontrolled generation approaches, while at the same time providing fine-grained control. A demo and source code are available at https://genni.vizhub.ai. 
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