EMTCCM

Elective course Master in Theoretical Chemistry and Computational Modelling Course 2020-21 (website)

You will be able to consult all useful information, updates on the latest ministerial transport regulations about the COVID-19 emergency at the adr website.

1- Multiscale, Machine learning and QSAR Methods applied to biomolecules 25-31 October Perugia - 6 ECTS


The aim of this course is to give students background knowledge of machine learning techniques and QSAR (Quantitative Structure–Activity Relationship) methods applied to molecular systems of small and large size, such simple reactants or bio-molecules. Machine Learning (ML) enables computers to address problems by learning from data. Over the last years, ML has increasingly been applied to a wide variety of chemical challenges, from improving computational chemistry to drug and materials design and even synthesis planning. This school is born with the purpose of introducing this fast growing reality to students, researchers and professors of the TCCM master degree. In order to do so, we invited several experts to talk about ML applied to chemical problems through informative and basic level lectures and practical sessions. Some knowledge of python is recommended, but not compulsory



Program for 2020

26 October

  • 09:00-10:30   "Introduction to cloud computing", D. Cristina Duma and A. Costantini, NFN-CNAF (Bolonia), Italy. Abstract
  • Break
  • 11:00-12:30   "Virtualization and container infrastructure", A. Costantini and D. Cristina Duma, INFN-CNAF (Bolonia), Italy
  • Lunch
  • 15:00-16:30   "Hands-on: usage of cloud environemnts (IaaS and PaaS)", A. Costantini and D. Cristina Duma, INFN-CNAF (Bolonia), Italy
  • Break
  • 17:00-18:30   "Big Data management services and Automatic Deployments", D. Spiga and D. Ciangottini, INFN-PERUGIA (Perugia), Italy, D. Cristina Duma and A. Costantini, NFN-CNAF (Bolonia), Italy

27 October

  • 09:00-10:30   "Binary classification of proteins by Machine Learning Approach", D. Perri, O. Gervasi and M. Simonetti Dipartimento Matematica e Informatica-UNIPG (Perugia), Italy. Abstract
  • Break
  • 11:00-12:30   "MultiScale Modeling of Biochemical Processes", I. Tuñón University of Valencia, Valencia, Spain. Abstract
  • Lunch
  • 15:00-16:30   "Hands-on" D. Perri, O. Gervasi and M. Simonetti Dipartimento Matematica e Informatica-UNIPG (Perugia), Italy.
  • Break
  • 17:00-18:30   "Hands-on" I. Tuñón University of Valencia, Valencia, Spain

28 October

  • 09:00-10:30   "High Performance Molecular Dynamics: MD theory and applications", A. Grotessi, CINECA (Roma), Italy. Abstract
  • Break
  • 11:00-12:30   "Introduction to Deep Learning and Tensorflow", L. Ferraro, CINECA (Roma), Italy
  • Lunch
  • 15:00-16:30   "Hands-on" A. Grotessi , CINECA (Roma), Italy
  • Break
  • 17:00-18:30   "Hands-on" S. Orlandini, CINECA (Roma), Italy Abstract

29 October

  • 09:00-10:30   "Multi-scale molecular dynamics of Biomolecules", A. Grotessi, CINECA (Roma), Italy
  • Break
  • 11:00-12:30   "Machine learning potentials", M. Hellström Software for Chemistry & Materials BV Amsterdam, The Netherlands. Abstract
  • Lunch
  • 15:00-16:30   "Hands-on", A. Grotessi, CINECA (Roma), Italy
  • Break
  • 17:00-18:30   "Hands-on" Machine learning potentials M. Hellström Software for Chemistry & Materials BV Amsterdam, The Netherlands

30 October

  • 09:00-10:30   "QSAR methods applied to biomolecules", G. Cruciani, Dipartimento di Chimica, Biologia e Biotecnologie-UNIPG (Perugia), Italy. Abstract
  • Break
  • 11:00-12:30   "QSAR methods applied to biomolecules", G. Cruciani, Dipartimento di Chimica, Biologia e Biotecnologie-UNIPG (Perugia), Italy
  • Lunch
  • 15:00-16:30   "Intro ML + Support Vector Machines + Random Forest + Reti Neurali", F. Santini, Dipartimento Matematica e Informatica-UNIPG (Perugia), Italy. Abstract
  • Break
  • 17:00-18:30   "Hands on Machine Learning with Python and Scikit-Learn", F. Santini, Dipartimento Matematica e Informatica-UNIPG (Perugia), Italy


VENUE

If covid situation allows, we will make all efforts to have the lessons in the classroom, but safety is the first criteria. So ALL the courses are organized to have an on-line alternative in case that is not possible or safe to travel, or quarantines are imposed in case of travelling.
The courses (both lectures and "Hands-on" sessions) will be held at the "Department of Chemistry, Biology and Biotechnology" - AULA A1


BY CAR:

From highway A1, north: take Valdichiana exit and continue to Perugia along E45
From highway A1, south: take Orte exit and continue to Terni and Perugia along E45
Next to Perugia, in both cases San Faustino exit is recommended, then you can follow the signs towards the city center. Free Parking place is available near the stadium from where the minibus leaves to the town center.

BY PLANE:

The International Airport of Rome-Fiumicino "Leonardo da Vinci" - Rome
The International Airport of Rome-Ciampino "G. B. Pastine" - Rome
The International Airport of Umbria "San Francesco d'Assisi" - Sant'Egidio (Perugia)
Once arrived in Rome you can reach Perugia in two ways:
By TRAIN, along the Roma (or Tiburtina)-Perugia line. Please check departures from "Fiumicino Aeroporto" to Perugia here.
By BUS, with the Sulga company. Departures from Fiumicino Airport to Perugia: 9:00, 12:30, 14:30, 17:00 (fewer rides on Sunday. Check with by BUS)

BY BUS:

SULGA: lines to and from Rome (Tiburtina or Fiumicino) and Florence
ACAP: service Airport St.Egidio - some Hotels in Perugia


If you arrive at Perugia Fontivegge train station, you can reach us by:
BUS: lines B, C (please follow this link)
MINIMETRO: there is a Minimetro station close to the Fontivegge train station, attainable via a pedestrian crossing.
Departures are every 2.5 minutes approximatively (please follow this link)