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Meta Transfer Learning for Early Success Prediction in MOOCs

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Term extraction is an information extraction task at the root of knowledge discovery platforms. Developing term extractors that are able to generalize across very diverse and potentially highly technical domains is challenging, as annotations for domains r ...

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Deep learning approaches for conformational flexibility and switching properties in protein design

Mahdi Hijazi, Patrick Daniel Barth, Lucas Sebastian Powell-Rudden

Following the hugely successful application of deep learning methods to protein structure prediction, an increasing number of design methods seek to leverage generative models to design proteins with improved functionality over native proteins or novel str ...

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Reviewing Challenges of Predicting Protein Melting Temperature Change Upon Mutation Through the Full Analysis of a Highly Detailed Dataset with High-Resolution Structures

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Predicting the effects of mutations on protein stability is a key problem in fundamental and applied biology, still unsolved even for the relatively simple case of small, soluble, globular, monomeric, two-state-folder proteins. Many articles discuss the li ...

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Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Increasing Superstructure Optimization Capacity Through Self-Learning Surrogate Models

François Maréchal, Ivan Daniel Kantor, Julia Granacher

Simulation-based optimization models are widely applied to find optimal operating conditions of processes. Often, computational challenges arise from model complexity, making the generation of reliable design solutions difficult. We propose an algorithm fo ...

2021

Fast end-to-end learning on protein surfaces

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Proteins' biological functions are defined by the geometric and chemical structure of their 3D molecular surfaces. Recent works have shown that geometric deep learning can be used on mesh-based representations of proteins to identify potential functional s ...

IEEE COMPUTER SOC2021

Symptom Prediction and Mortality Risk Calculation for COVID-19 Using Machine Learning

Sahand Jamal Rahi, Nahal Mansouri

Background: Early prediction of symptoms and mortality risks for COVID-19 patients would improve healthcare outcomes, allow for the appropriate distribution of healthcare resources, reduce healthcare costs, aid in vaccine prioritization and self-isolation ...

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Injecting Knowledge in Data-driven Vehicle Trajectory Predictors

Alexandre Massoud Alahi, Ismail Nejjar, Mohammadhossein Bahari

Vehicle trajectory prediction tasks have been commonly tackled from two distinct perspectives: either with knowledge-driven methods or more recently with data-driven ones. On the one hand, we can explicitly implement domain-knowledge or physical priors suc ...

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Self-learning surrogate models in superstructure optimization

François Maréchal, Ivan Daniel Kantor, Julia Granacher, Michel Lopez

In this contribution, we propose an algorithm for replacing non-linear process simulation integrated in multi-level optimization of an energy system superstructure with surrogate models. With our approach, we demonstrate that surrogate models are a valid t ...

Elsevier2021