Computational Science, Scientific Computing, and Machine Learning Workshop 2025

6 Oct 2025, 08:00 → 7 Nov 2025, 19:00 Africa/Accra

Lab-SF14 (KNUST-College of Science)

Evans Adei

Computational science serves as one of the three pillars of scientific inquiry, complementing theory and experiment. Many real-world systems such as climate dynamics, molecular reactions, materials behavior, and biological networks are too complex or costly to study solely through experimental methods. Simulations and computational models plays a complementary role with experiments in  providing indispensable means to predict and interpret behaviors that would otherwise be difficult to access. Insights gained from computational studies significantly reduce the cost, time, and resources involved in scientific investigations. This underscores the importance of developing and disseminating the skill set required to effectively conduct computational research. Training in computational science and scientific computing equips researchers with the ability to implement theoretical models, apply established algorithms, and utilize computational tools to explore scientific phenomena. Moreover, computational approaches foster interdisciplinary collaboration, linking physics, chemistry, biology, mathematics, and computer science. This integration not only enhances problem-solving capacity but also accelerates discovery and innovation, contributing to a deeper understanding of our scientific environment. 

The workshop is open to professional scientists/engineers and students at different levels who want to learn how to undertake computational science research and scientific computing. 

 

Monday, 6 October

08:30 → 10:30 Lecture - Introduction to Scientific computing and Linux

Introduction to Scientific computing and Linux

Conveners: Daniella Apeadu, Elliot Menkah (Chemistry Department)

1_intro_to_linux.pdf

08:30 Introduction to Scientific computing and Linux

Speakers: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Dr Elliot Menkah (Chemistry Department)

1_intro_to_linux.pdf

10:30 → 11:10 Lunch break

11:10 → 13:00 Handson0 - Introduction to Scientific computing and Linux: Handson1 - Introduction to Scientific computing and Linux

Handson0 - Introduction to Scientific computing and Linux

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Day1-introduction to Scientific computing Exercise (1).pdf

Tuesday, 7 October

08:30 → 09:45 Lecture - Command Line tools and File operations: Introduction to Scientific computing and Linux.

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department), Prof. Evans Adei

2_command_line.pdf

08:30 Command Line tools and File operations

Speakers: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Dr Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on - Command Line tools and File operations: Hands-On for Command Line Tools and file operations

Practical sessions for Command Line tools and File operations

Conveners: Daniella Apeadu, Elliot Menkah (Chemistry Department)

Day2-Introduction to command_Line_tools_exercise.pdf

11:45 → 12:30 Lunch Break

Hello Hey

12:30 → 14:00 Hands-on - Command Line tools and File operations

Practical sessions for Command Line tools and File operations

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Day2-Introduction to command_Line_tools_exercise.pdf

Wednesday, 8 October

08:30 → 09:45 Lecture - Advanced Shell tools: AWK, SED, etc ..

Lecture - Advanced Shell tools: AWK, SED, etc ..

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

3_awk.pdf

08:30 Advanced Shell tools: AWK, SED, etc ..

Speakers: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Dr Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-On Session: Hands-On : Advanced Commands

Hands-On Session

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Day3-Introduction to command_Line_tools_exercise.pdf

11:45 → 12:30 Lunch Break

Lunch Break

12:30 → 14:00 Lecture - Advanced Shell tools: AWK, SED, etc ..: Hands-On

Lecture - Advanced Shell tools: AWK, SED, etc ..

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

3_awk.pdf

Thursday, 9 October

08:30 → 09:45 Lecture - Introduction to Text editing and Shell scripting

Introduction to Text editing and Shell scripting

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

4_shell_scripting.pdf

08:30 Introduction to Text editing and Shell scripting

Speakers: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Dr Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Introduction to Text editing and Shell scripting

Hands-on for Introduction to Text editing and Shell scripting

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Day4-Introduction_to_text_editing_shell_Scripting_exercise.pdf

11:45 → 12:30 Lunch break

Lunch break

12:30 → 14:00 Hands-on for Introduction to Text editing and Shell scripting

Hands-on for Introduction to Text editing and Shell scripting

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Friday, 10 October

08:30 → 09:45 Lecture - Introduction to plotting with Gnuplot: Introduction to plotting with Gnuplot

Lecture - Introduction to plotting with Gnuplot

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

5_Plotting with GNUPLOT_notes.pdf

08:30 Introduction to plotting with Gnuplot

Speakers: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Dr Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Introduction to plotting with Gnuplot

Hands-on for Introduction to plotting with Gnuplot

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Day-Introduction_ploting_with_GNUPLOT_exercise.pdf

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Introduction to plotting with Gnuplot

Hands-on for Introduction to plotting with Gnuplot

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Monday, 13 October

08:30 → 09:45 Lecture - Introduction to Python Programming

Lecture - Introduction to Python Programming

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

day1_intro.pdf

08:30 Introduction to Python Programming

Speakers: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Dr Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Introduction to Python Programming

Hands-on for Introduction to Python Programming

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Introduction to Python Programming

Hands-on for Introduction to Python Programming

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Tuesday, 14 October

08:30 → 09:45 Lecture - Programming Logic, Data Structures, and Functions

Lecture - Programming Logic, Data Structures, and Functions

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

day2_logic_ops.pdf

09:45 → 11:45 Hands-on for Programming Logic, Data Structures, and Functions

Hands-on for Programming Logic, Data Structures, and Functions

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Programming Logic, Data Structures, and Functions

Hands-on for Programming Logic, Data Structures, and Functions

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Wednesday, 15 October

08:30 → 09:45 Lecture - Numerical and Scientific Python

Lecture - Numerical and Scientific Python

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

day3_numpy_and_scipy.pdf

09:45 → 11:45 Hands-on for Numerical and Scientific Python

Hands-on for Numerical and Scientific Python

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Numerical and Scientific Python

Hands-on for Numerical and Scientific Python

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Thursday, 16 October

08:30 → 09:45 Lecture - Machine learning

Lecture - Machine learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Machine learning

Hands-on for Machine learning

Conveners: Amanda Danumbu, Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

Lunch break

12:30 → 14:00 Hands-on for Machine learning

Hands-on for Machine learning

Conveners: Amanda Danumbu, Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Friday, 17 October

08:30 → 09:45 Lecture - Machine learning

Lecture - Machine learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Machine learning

Hands-on for Machine learning

Conveners: Amanda Danumbu, Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Machine learning

Hands-on for Machine learning

Conveners: Amanda Danumbu, Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Monday, 20 October

08:30 → 09:45 Lecture - Machine learning

Lecture - Machine learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Machine learning

Hands-on for Machine learning

Conveners: Amanda Danumbu, Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Machine learning

Hands-on for Machine learning

Conveners: Amanda Danumbu, Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

Tuesday, 21 October

08:30 → 09:45 Lecture - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Molecular Mechanics

Hands-on for Molecular Mechanics

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Molecular Mechanics

Hands-on for Molecular Mechanics

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

Wednesday, 22 October

08:30 → 09:45 Lecture - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Molecular Mechanics

Hands-on for Molecular Mechanics

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Molecular Mechanics

Hands-on for Molecular Mechanics

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

Thursday, 23 October

08:30 → 09:45 Lecture - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Molecular Mechanics: Lecture - Molecular Mechanics

Hands-on for Molecular Mechanics

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Molecular Mechanics: Lecture - Molecular Mechanics

Hands-on for Molecular Mechanics

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

Friday, 24 October

08:30 → 09:45 Lecture - Materials Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Materials Research

Hands-on for Materials Research

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department), Godfred Okyere, Yusif Sumaila

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Materials Research

Hands-on for Materials Research

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department), Godfred Okyere, Yusif Sumaila

Monday, 27 October

08:30 → 09:45 Lecture - Materials Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Materials Research

Hands-on for Materials Research

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department), Godfred Okyere, Yusif Sumaila

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Materials Research

Hands-on for Materials Research

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department), Godfred Okyere, Yusif Sumaila

Tuesday, 28 October

08:30 → 09:45 Lecture - Materials Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

09:45 → 11:45 Hands-on for Materials Research

Hands-on for Materials Research

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department), Godfred Okyere, Yusif Sumaila

11:45 → 12:30 Lunch break

12:30 → 14:00 Hands-on for Materials Research

Hands-on for Materials Research

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department), Godfred Okyere, Yusif Sumaila

Wednesday, 29 October

08:30 → 09:45 Lecture - Molecular Dynamics and Docking

Lecture - Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

09:45 → 11:45 Hands-on for Molecular Dynamics and Docking

Hands-on for Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

11:45 → 12:30 Lunch break

12:30 → 13:30 Hands-on for Molecular Dynamics and Docking

Hands-on for Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

Thursday, 30 October

08:30 → 09:45 Lecture - Molecular Dynamics and Docking

Lecture - Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

09:45 → 11:45 Hands-on for Molecular Dynamics and Docking

Hands-on for Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

11:45 → 12:30 Lunch break

12:30 → 13:30 Hands-on for Molecular Dynamics and Docking

Hands-on for Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

Friday, 31 October

08:30 → 11:45 Presentation

Presentation

Convener: Elliot Menkah (Chemistry Department)

08:30 Lunch break

11:45 → 12:30 Lunch break

12:30 → 14:00 Presentation

Presentation

Convener: Elliot Menkah (Chemistry Department)

Monday, 3 November

08:30 → 11:45 Project - Machine Learning

Project - Machine Learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

08:30 → 11:45 Project - Material Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

08:30 → 11:45 Project - Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

08:30 → 11:45 Project - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Project - Machine Learning

Project - Machine Learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

12:30 → 14:00 Project - Material Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

12:30 → 14:00 Project - Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

12:30 → 14:00 Project - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

Tuesday, 4 November

08:30 → 11:45 Project - Machine Learning

Project - Machine Learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

08:30 → 11:45 Project - Material Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

08:30 → 11:45 Project - Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

08:30 → 11:45 Project - Molecular Mechanics: Project - Molecular Dynamics and Docking

Ab Initio Electronic Structure (Homogeneous Catalysis)

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Project - Machine Learning

Project - Machine Learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

12:30 → 14:00 Project - Material Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

12:30 → 14:00 Project - Molecular Dynamics and Docking

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

12:30 → 14:00 Project - Molecular Mechanics: Project - Molecular Dynamics and Docking

Ab Initio Electronic Structure (Homogeneous Catalysis)

Conveners: Albert Aniaggyei, Elliot Menkah (Chemistry Department)

Wednesday, 5 November

08:30 → 11:45 Project - Machine Learning

Project - Machine Learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

08:30 → 11:45 Project - Material Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

08:30 → 11:45 Project - Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

08:30 → 11:45 Project - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Convener: Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Project - Machine Learning

Project - Machine Learning

Conveners: Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department)

12:30 → 14:00 Project - Material Research

Ab Initio Electronic Structure (Heterogeneous Catalysis)

Conveners: Caroline Kwawu (KNUST), Elliot Menkah (Chemistry Department)

12:30 → 14:00 Project - Molecular Dynamics and Docking

Conveners: Elliot Menkah (Chemistry Department), Lawrence Borquaye

12:30 → 14:00 Project - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Convener: Elliot Menkah (Chemistry Department)

Thursday, 6 November

08:30 → 11:45 Project - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Convener: Elliot Menkah (Chemistry Department)

11:45 → 12:30 Lunch break

12:30 → 14:00 Project - Molecular Mechanics

Ab Initio Electronic Structure (Homogeneous Catalysis)

Convener: Elliot Menkah (Chemistry Department)

Friday, 7 November

08:30 → 10:30 Presentation: FInal Presentation and Closing Day

Presentation

Conveners: Albert Aniaggyei, Caroline Kwawu (KNUST), Daniella Apeadu (Kwame Nkrumah University of Science and Technology, Department of Mathematics), Elliot Menkah (Chemistry Department), Lawrence Borquaye