Simulation and AI
in the Future of Science

Beilstein Bozen Symposium
2022

May 17 — 19, 2022

Hotel Jagdschloss Niederwald
Rüdesheim, Germany

 

Scientific Committee:

Tim Clark / University of Nürnberg-Erlangen

Lee Cronin / University of Glasgow, UK

Christian Kramer / F. Hoffmann-La Roche Ltd., Basel, Switzerland

Carsten Kettner / Beilstein-Institut

 

Follow us on Twitter: #BeilsteinBozen2022

Overview

“I simply wish that, in a matter which so closely concerns the well-being of mankind, no decision shall be made without all the knowledge which a little analysis and calculation can provide.”

Daniel Bernoulli, on smallpox inoculation, 1766

 

Every day, enormous amounts of experimental and theoretical data are becoming available in the diverse research fields. For example, in chemistry the chemical space is explored, in physics the fundamental structures of particles that make up the world we know are examined, and in biology the paradigm is studied that leads from the DNA to structure, function and regulation. In economics research real time data on micro- and macroeconomic developments are collected and analysed. Think also of climate research that, based on the diverse data sources, reports observations of climate change over the past 200 years.

Most of these sciences are at a crossroads as computing power, machine learning methods and the means of artificial intelligence (AI) advance so that the data can be explored in new and hitherto unexpected ways that provide new insights and allow for predictions about new mechanisms, products and future developments. To achieve this the pressure on data quality, understanding bias, and standardisation is becoming higher. However, it is not only an essential requirement for scientific progress to have unrestricted access to these data, both from successful and unsuccessful experiments in a digitized form but also to allow researchers to process, analyse and re-use them for simulations and predictions across disciplines.

Assuming the requirements for both high quality and access to data are met, the perspectives for the computational approach are promising but also raise a number of questions which will be addressed in the symposium and include

  • How much impact do AI and simulation have on future science?
  • Can simulations replace experiments?
  • What is the contribution of predictions to innovative processes?
  • Can AI and ML drive knowledge and innovation?
  • How can we resolve and control complexity?
  • What does AI mean in the context of chemical and biological sciences?
  • What’s the difference between AI and machine learning?
  • How much is AI capable to solve chemical problems?

The Beilstein Symposia address contemporary issues in chemistry and neighboring sciences by emphasizing interdisciplinarity. Scientists from a wide range of areas – often outside chemistry – are invited to present aspects of their work for discussion with the aim not only to advance science, but also to enhance interdisciplinary communication.

Aspects covered by this conference

Every day, enormous amounts of experimental and theoretical data are becoming available in the diverse research fields. For example, in chemistry the chemical space is explored, in physics the fundamental structures of particles that make up the world we know are examined, and in biology the paradigm is studied that leads from the DNA to structure, function and regulation.

Assuming the requirements for both high quality and access to data are met, the perspectives for the computational approach are promising but also raise a number of questions which will be addressed in the symposium.

 

  • How much impact do AI and simulation have on future science?
  • Can simulations replace experiments?
  • What is the contribution of predictions to innovative processes?
  • Can AI and ML drive knowledge and innovation?
  • How can we resolve and control complexity?
  • What does AI mean in the context of chemical and biological sciences?
  • What’s the difference between AI and machine learning?
  • How much is AI capable to solve chemical problems?
Conference Photo

Scientific Program

 

Tuesday, May 17

 

9:00
Welcome and Opening
Carsten Kettner

Session chair: Tim Clark

9:20
Why Simulations Can Never Discover & Predictions Can Never Surprise - a Discovery Robot Chemist
Lee Cronin, University of Glasgow

10:00
Exploring Chemical Reactions through Automation and Machine Learning
Fernanda Duarte, University of Oxford

10:40
Poster Lightning Talks #1
Posters 1-3

11:00
Coffee break and poster session

11:30
Artificial Intelligence for Chemical Reaction Space
Philippe Schwaller, EPFL Lausanne

12:10
Intelligent Artificial Intelligence for Human Health: from the Molecular Chaos to Understanding
Hans V. Westerhoff, Universities of Amsterdam

13:00
Lunch

Session chair: Kimberly Stachenfeld

14:30
Poster Lightning Talks #2
Posters 4-6

14:50
Datasets, Training Strategies, and Algorithms for AI Driven Simulations
Dennis Della Corte, Brigham Young University

15:30
The Effect of Natural Selection Outside of Biology
Michael Lachmann, Santa Fe Institute

16:10
Conference photo and coffee break

16:40
Darwinian Evolution: an Early Molecular Version of Deep Learning
Ken Dill (online), Stony Brook University

17:20
Simulating Life - Can it be Done?
Sara I. Walker, Arizona State University

18:05
Poster session

19:00
Close

19:30
Dinner

 

Wednesday, May 18

 

9:00
Opening

Session chair: Christian Kramer

9:10
When the Limits of Experiment and Simulation Overlap
Tim Clark, Friedrich Alexander University Erlangen-Nürnberg

9:50
What Hinders Artificial Intelligence in Chemical Engineering?
Artur Schweidmann, Delft University of Technology

10:30
Coffee break and poster session

11:00
Machine Learning and Human Interpretation: Density-based Clustering for the Identification of Molecular Conformations
Bettina Keller, FU Berlin

11:40
Roles of Machine Learning in Atomic and Molecular Modeling
Adrian Roitberg, University of Florida

12:20
Machine Learning for Excited-state Molecular Dynamics
Philipp Marquetand, University of Vienna

13:00
Lunch

14:00 - 17:30
Excursion

19:30
Dinner

 

Thursday, May 19

 

9:00
Opening

Session chair: Lee Cronin

9:10
Simulation and AI in the Future of Small Molecular Drug Design - a User Perspective
Christian Kramer, F. Hoffmann-La Roche Ltd

9:50
Latent-space Chemistry: Deep Learning for Drug Discovery
Djork-Arné Clevert, Bayer AG, Berlin

10:30
Coffee break

11:00
Machine Learning and Beyond for Organic and Medicinal Chemistry
Marvin Segler, Microsoft Research, Cambridge

11:40
The Data Donation Project: How Wearable Sensors Can Help in Dealing with the COVID-19 Crisis
Dirk Brockmann, Humboldt University and Robert Koch-Institute, Berlin

12:30
Lunch

Session chair: Fernanda Duarte

14:00
Innovative Bioinformatics Partnerships by EMBL-EBI: The AlphaFold, OpenTargets, and COVID19 Data Platform Examples
Rolf Apweiler, EMBL-EBI, Hinxton

14:40
Learned Models for Physical Simulation and Design
Kimberly Stachenfeld, DeepMind, London

15:20
Advancing Molecular Physics with Deep Learning
Frank Noé (online), FU Berlin

16:00
Coffee break

16:30
Artificial Intelligence and Chemical Space
Jean-Louis Reymond, University of Bern

17:10
Transformer AI and Economics: Use Cases and Risks
Tohid Atashbar (online), International Monetary Fund, Washington

17:50
Closing remarks
Carsten Kettner

19:30
Dinner

Posters


No. 1

Using Simulation and AI to Guide Structural Biology Research
Stefan Arold, KAUST

No. 2

An MEDT study of the mechanism and selectivities of the Diels Alder cycloaddition reaction of Butyl Vinyl Ether with 3-Aroylpyrrolo[1,2-a]quinoxaline-1,2,4(5H)-trione
Soukaine Ameur, Chouaib Doukkali University

No. 3

Evolutionary patterns enable statistically-guided engineering of trans-AT PKSs megaenzymes
Matthijs Mabesoone, ETH Zürich


No. 4

MLCDock - Machine Learning-Enhanced Consensus Docking for Virtual Screening in Drug Discovery
Jacob Stern, Brigham Young University

No. 5

Performing Molecular Dynamics Simulations with an Equivariant Graph Neural Network
Bryce Hedelius, Brigham Young University

No. 6

Convolution Neural Networks for Diagnosis of Diabetics using Genomic Database
Karima Bahmane, ENSA Agadir