no code implementations • 9 Oct 2023 • Vignesh Ram Somnath, Pier Giuseppe Sessa, Maria Rodriguez Martinez, Andreas Krause
Most traditional and deep learning methods for docking have focused mainly on binary docking, following either a search-based, regression-based, or generative modeling paradigm.
no code implementations • 31 May 2023 • Nicolas Deutschmann, Mattia Rigotti, Maria Rodriguez Martinez
We address this with a new adaptive method based on rescaling conformal scores with an estimate of local score distribution, inspired by the Jackknife+ method, which enables the use of calibration data in conformal scores without breaking calibration-test exchangeability.
2 code implementations • 22 Feb 2023 • Vignesh Ram Somnath, Matteo Pariset, Ya-Ping Hsieh, Maria Rodriguez Martinez, Andreas Krause, Charlotte Bunne
Diffusion Schr\"odinger bridges (DSB) have recently emerged as a powerful framework for recovering stochastic dynamics via their marginal observations at different time points.
1 code implementation • 9 Dec 2022 • Aurelien Pelissier, Miroslav Phan, Niko Beerenwinkel, Maria Rodriguez Martinez
While analytic solutions often cannot be derived, existing simulation frameworks can generate stochastic trajectories compatible with the dynamical laws underlying the random phenomena.
no code implementations • 18 Jun 2021 • An-phi Nguyen, Maria Rodriguez Martinez
Interpretability has become a necessary feature for machine learning models deployed in critical scenarios, e. g. legal system, healthcare.
1 code implementation • 5 Dec 2020 • Modestas Filipavicius, Matteo Manica, Joris Cadow, Maria Rodriguez Martinez
Less than 1% of protein sequences are structurally and functionally annotated.
no code implementations • 18 Aug 2018 • Ali Oskooei, Matteo Manica, Roland Mathis, Maria Rodriguez Martinez
We present the Network-based Biased Tree Ensembles (NetBiTE) method for drug sensitivity prediction and drug sensitivity biomarker identification in cancer using a combination of prior knowledge and gene expression data.