Postdoctoral Research Position in Machine Learning for Chemical Reaction Prediction
vor 2 Wochen
The Computer-Assisted Drug Design group of Prof. Gisbert Schneider of the Department of Biosystems Science and Engineering (D-BSSE) at ETH Zürich, is seeking a postdoctoral researcher to work in tight collaboration with Pharma Research and Early Development (pRED) at Roche Innovation Center Basel.
Project backgroundThe integration of deep learning with chemical reaction prediction is a fast-evolving field with the potential to revolutionize small molecule drug discovery and design. This project aims to develop advanced machine learning methods for chemical reaction prediction, focusing on condition, yield and binary prediction, substrate screening, forward reaction prediction for compound library design, reaction classification, and multi-step reaction prediction. The successful candidate will enhance existing workflows in active learning, graph neural networks, and language models to address these challenges.
The Postdoc will work closely at the interface of various teams in Small Molecule Research at pRED, including their Computer-Aided Drug Design group, the High-Throughput Experimentation laboratory in Medicinal Chemistry, and Compound Library Enhancement and Logistics (CLEL). The developed models will be integrated with existing CADD workflows, such as property and bioactivity prediction, and applied to compound optimization case studies. This collaborative setting between the ETH and pRED provides an ideal environment for contributing to both theoretical advancements and practical applications in drug discovery.
Job descriptionThe Computer-Assisted Drug Design (CADD) group of the Department of Biosystems Science and Engineering (D-BSSE) at ETH Zürich, is seeking a postdoctoral researcher to work in tight collaboration with Pharma Research and Early Development (pRED) at Roche Innovation Center Basel. The CADD group focuses on developing innovative concepts, algorithms, and software for rapid identification of bioactive tool compounds and pharmaceutical lead structures. Our research leverages AI for drug discovery and design, advancing machine learning methods to tackle diverse challenges in medicinal and bioorganic chemistry.
As a Postdoc, you will work simultaneously at the D-BSSE located in Basel and at the Roche Innovation Center Basel. Your focus will be on developing and refining deep learning models for reaction prediction within the context of small molecule drug discovery. Your responsibilities include data curation, designing and developing computational methods such as active learning, graph neural networks, language models, and quantum chemistry for condition prediction, substrate prediction, reaction design and classification, yield and binary prediction, substrate screening, and forward and multi-step reaction prediction for library design. This work will be closely coordinated with members of the CADD, Medicinal Chemistry, and CLEL groups to integrate the models into existing workflows.
ProfileWe are seeking a highly motivated and technically skilled candidate with the following qualifications:
- A PhD in chemistry, chemical engineering, computational science, physics, or related fields, or the expectation of obtaining such a degree before Q1 2025.
- Fluency in Python and proficiency with cheminformatics tools such as RDKit and OpenBabel.
- Experience in designing and developing deep learning models in PyTorch, demonstrated through at least one public GitHub repository and related first author publication.
- A strong understanding of chemical reactions and synthesis.
- Familiarity with chemical databases and molecular modeling.
- The ability to work independently and effectively in an international team at the intersection of academia and industry.
- Excellent communication skills in English (both written and spoken).
Desirable criteria:
- Familiarity with graph neural networks (e.g., with PyTorch Geometric) and/or chemical language models (RNNs, Transformers).
- Experience with quantum-chemical simulations (e.g., Psi4, GFN2-xTB).
- Know-how of graphical user interface development.
This position offers a unique opportunity to work at the intersection of machine learning and drug discovery, contributing to cutting-edge research in a collaborative and interdisciplinary environment.
We value diversityIn line with our values, ETH Zurich encourages an inclusive culture. We promote equality of opportunity, value diversity and nurture a working and learning environment in which the rights and dignity of all our staff and students are respected. Visit our Equal Opportunities and Diversity website to find out how we ensure a fair and open environment that allows everyone to grow and flourish.
About ETH ZürichETH Zurich is one of the world’s leading universities specialising in science and technology. We are renowned for our excellent education, cutting-edge fundamental research and direct transfer of new knowledge into society. Over 30,000 people from more than 120 countries find our university to be a place that promotes independent thinking and an environment that inspires excellence. Located in the heart of Europe, yet forging connections all over the world, we work together to develop solutions for the global challenges of today and tomorrow.
#J-18808-Ljbffr-
Basel, Schweiz Eidgenössische Technische Hochschule Zürich VollzeitPostdoctoral Research Position in Machine Learning for Chemical Reaction PredictionThe Computer-Assisted Drug Design group of Prof. Gisbert Schneider of the Department of Biosystems Science and Engineering (D-BSSE) at ETH Zürich, is seeking a postdoctoral researcher to work in tight collaboration with Pharma Research and Early Development (pRED) at Roche...
-
Postdoctoral Researcher in Medicinal Chemistry
vor 3 Wochen
Basel, Basel-Stadt, Schweiz Roche VollzeitThe PositionWe are seeking a highly motivated and experienced Postdoctoral Researcher in Medicinal Chemistry to join our team in Roche's Pharmaceutical Research and Early Development organisation (pRED). As a key member of our Medicinal Chemistry Team, you will be responsible for accelerating compound synthesis through automation technology and...
-
Postdoctoral Researcher in Medicinal Chemistry
vor 2 Monaten
Basel, Basel-Stadt, Schweiz Roche VollzeitAbout the RoleWe are seeking a highly skilled Postdoctoral Researcher in Medicinal Chemistry to join our team at Roche's Pharmaceutical Research and Early Development organisation (pRED). As a key member of our Medicinal Chemistry Team, you will play a crucial role in accelerating compound synthesis through automation technology and digitalization.Key...
-
Postdoctoral Researcher in Medicinal Chemistry
Vor 7 Tagen
Basel, Basel-Stadt, Schweiz Roche VollzeitAbout the RoleWe are seeking a highly motivated and experienced Postdoctoral Researcher in Medicinal Chemistry to join our team in Basel, Switzerland. As a key member of our Medicinal Chemistry Team, you will be responsible for accelerating compound synthesis through automation technology and digitalization.Your Key ResponsibilitiesDesign and implement...
-
Postdoctoral Researcher in Medicinal Chemistry
vor 1 Monat
Basel, Basel-Stadt, Schweiz Roche VollzeitAbout the RoleWe are seeking a highly skilled PostDoc in Medicinal Chemistry to join our team in Basel, Switzerland. As a key member of our Small Molecule Research group, you will play a crucial role in accelerating compound synthesis through automation technology and digitalization.Key ResponsibilitiesDesign and implement state-of-the-art scientific...
-
Research Fellow in Medicinal Chemistry
vor 2 Monaten
Basel, Basel-Stadt, Schweiz Roche VollzeitAbout the RoleWe are seeking a highly skilled Postdoctoral Researcher in Medicinal Chemistry to join our team at Roche. As a key member of our Pharmaceutical Research and Early Development organisation, you will play a critical role in accelerating compound synthesis through automation technology and digitalization.Key ResponsibilitiesDesign and implement...
-
Postdoctoral Position in Natural Product Research
vor 4 Monaten
Basel, Schweiz Universität Basel VollzeitThe Department of Pharmaceutical Sciences of the University of Basel is an Academic Drug Discovery & Development Center, which comprehensively covers academic drug research throughout pre-clinical and clinical research phases. The Pharmaceutical Biology Group (Head Prof. Robin Teufel) within the Department is searching for a postdoctoral researcher with...
-
Postdoctoral Research Position in Optical
vor 2 Monaten
Basel, Schweiz Universität Basel Vollzeit**Postdoctoral Research position in Optical Spectroscopy of Tunable van der Waals Quantum Materials** **starting February 2025 (or as agreed)** **Your position** **Your profile** Key requirements: - PhD degree (held or near completion) in Physics, Nanoscience, Electrical/Optical Engineering, or related fields - Strong background in condensed matter...
-
PostDoc in Medicinal Chemistry
vor 5 Monaten
Basel, Schweiz Roche VollzeitThe Position In Roche´s Pharmaceutical Research and Early Development organisation (pRED), we make transformative medicines for patients in order to tackle some of the world’s toughest unmet healthcare needs. At pRED, we are united by our mission to transform science into medicines. Together, we create a culture defined by curiosity, responsibility...
-
Postdoctoral Researcher On The Microbiology of
vor 6 Monaten
Basel, Schweiz Eawag VollzeitEawag, the Swiss Federal Institute of Aquatic Science and Technology, is an internationally networked aquatic research institute within the ETH Domain (Swiss Federal Institutes of Technology). Eawag conducts research, education and expert consulting to achieve the dual goals of meeting direct human needs for water and maintaining the function and integrity...
-
Postdoctoral Researcher in Youth Mental Health
vor 5 Monaten
Basel, Schweiz Universität Basel VollzeitThe Faculty of Psychology is one of seven faculties of the oldest university in Switzerland. With our core focus on Society & Choice and Health & Interventions, we are successful both nationally and internationally in our research and study programs. The newly established division of Youth Mental Health investigates mental health and the emergence of...
-
Postdoc Position Statistics
vor 5 Monaten
Basel, Schweiz Universität Basel VollzeitThe Faculty of Psychology is one of seven faculties of the oldest university in Switzerland. With our core focus on Society & Choice and Health & Interventions, we are successful both nationally and internationally in our research and study programs. In the newly established research group “Statistics & Data Science”, we develop and evaluate statistical...
-
PostDoc in Medicinal Chemistry
vor 1 Woche
Basel, Basel-Stadt, Schweiz Roche VollzeitThe RoleWe are seeking a highly skilled PostDoc in Medicinal Chemistry to join our team at Roche. As a key member of our Pharmaceutical Research and Early Development organisation, you will be responsible for accelerating compound synthesis through automation technology and digitalization.Your ResponsibilitiesDesign and implement state-of-the-art scientific...
-
Postdoctoral Researcher in Ancient Sciences
vor 2 Wochen
Basel, Basel-Stadt, Schweiz The Biozentrum, University of Basel VollzeitPostdoctoral Researcher in Ancient SciencesJoin our research team at the University of Basel and contribute to the advancement of knowledge in the field of Ancient Sciences.We are seeking a highly motivated and qualified postdoctoral researcher to join our team and work on a project related to the history and culture of the ancient...
-
Postdoc Position: Advanced Photonics for Ultrafast
vor 4 Monaten
Basel, Schweiz Universität Basel VollzeitThe Ultrafast Chiral Dynamics Laboratory at University of Basel, led by Prof. Malte Oppermann, develops time-resolved laser spectroscopy techniques to capture both the structural and electronic evolution of chiral molecular systems during their (bio-)chemical activity in real-time. We are looking for a creative and highly motivated postdoctoral researcher...
-
Basel, Basel-Stadt, Schweiz Bio Engineering Laboratory & Novartis VollzeitJob OpportunityWe are seeking a highly motivated Postdoctoral Researcher to join our team at the Bio Engineering Laboratory & Novartis. The successful candidate will contribute to the development of innovative in vitro models of the blood-brain barrier to investigate the efficacy of biotherapeutics against CNS diseases.About the ProjectThis project aims to...
-
Basel, Schweiz University of Basel VollzeitPhD and postdoc positions are available in the group of Prof. Stefan Willitsch, University of Basel, Switzerland. The successful candidate will participate in ongoing experiments and new developments to study interactions, collisions and chemical reactions between cold and controlled molecules in the gas phase. For further information, please refer to the...
-
Marketing & Lead Generation Intern
vor 5 Monaten
Basel, Schweiz Machine Learning Architects Basel VollzeitAt Machine Learning Architects Basel (MLAB), we assist and empower people and organizations in designing, building, and operating reliable machine learning solutions. In doing so, our “Effective MLOps” framework enables us to take a novel and holistic approach. It revolves not only around the latest technologies but also takes cultural aspects, skills,...
-
Basel, Basel-Stadt, Schweiz Bio Engineering Laboratory & Novartis VollzeitJob OpportunityWe are seeking a highly motivated Postdoctoral Researcher to join our team at the Bio Engineering Laboratory & Novartis. The successful candidate will work on developing innovative in vitro models of the blood-brain barrier to investigate the efficacy of biotherapeutics against CNS diseases.About the ProjectThis project aims to leverage in...
-
Postdoctoral Researcher in Ancient Sciences
vor 2 Wochen
Basel, Basel-Stadt, Schweiz The Biozentrum, University of Basel VollzeitPostdoctoral Researcher in Ancient SciencesJoin our team at the University of Basel's Department of Ancient Sciences as a postdoctoral researcher. We are seeking a highly motivated and experienced researcher to support our doctoral program.Key Responsibilities:Support doctoral students in their research projectsConduct independent research in the field of...
