Interested in machine learning (ML) for molecular modelling? This PhD project will develop machine learning inter-atomic potentials (MLIPs) for molecular materials and organic-inorganic interfaces relevant to energy storage technology and medicinal applications.

We are seeking to recruit two highly motivated and enthusiastic Research Associates/Fellows at the University of Nottingham to perform computational research and provide support on the planning and management of projects aimed at developing novel metal hydrides and metal complex hydrides for energy storage applications in the frame of a five year Leverhulme International Professorship.

You develop and apply computational biology and machine learning tools to generate insights and hypotheses from high-dimensional molecular datasets

Implement and compare different methods for calculating binding free energy differences of ligands bound to target proteins. These methods and protocols will be applied on one class of protein targets with many crystal structures and inhibition data.

Come join a creative and collaborative team of scientists at Alltrna dedicated to leveraging emerging insights in RNA biology to develop a novel class of human therapeutics. In this role you will influence chemistry design by applying state-of-the-art computational chemistry approaches to ultimately find treatments for patients with unmet medical needs.

We are currently looking for three Computational Scientists to join our group. The successful applicants will join a rapidly growing initiative aimed at transforming research performed at large experimental Facilities (synchrotrons, neutron and muon sources, laser-based facilities etc) through a multi-disciplinary approach to data processing, computer simulation and data analytics. This initiative will provide computing hardware, build software and provide computational and data analytics expertise that will spark a paradigm shift in the capability of scientists to design, analyse and interpret experiments.

Are you interested in astrochemistry, computational methods and machine learning? In the respective groups of Assoc. Prof. Mie Andersen and Prof. Bjørk Hammer at Department of Physics and Astronomy and Center for Interstellar Catalysis, Aarhus University, we have an open post-doctoral position within these research topics. Applications should cover aspects relevant to interstellar catalysis and grain surface chemistry.

The current PhD project concerns machine learning and computer simulations, with the objective to explore atomic-level phenomena. We will build strategies to speed up the way computer simulations are performed and use them to understand the physical/chemical processes that may be important for the functionality of future battery chemistries.

We are looking for a computational scientist who can incorporate your knowledge of computational biophysics and data analytics and apply it to drug discovery. You will develop cutting edge physics-based computational methods to investigate dynamic proteins while deploying robust computational workflows to the drug discovery team.

We are seeking a highly motivated and experienced computational chemist to join our Computational Drug Design group in Boston or San Diego. The candidate will be responsible for contributing to both lead identification and optimization programs of small molecules using methods encompassing all computational aspects of drug discovery.

D. E. Shaw Research is seeking computational chemists and biologists, as well as other computational scientists with a track record of achievement, to join our New York–based team.

Postdoctoral Positions in Soochow University, China

We are seeking a Postdoctoral Research Associate who will support the Advanced Computing for Chemistry and Materials Group in the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL) to perform leading-edge computational chemistry/materials research and development for applications in the energy sciences and biophysics.

We are seeking to recruit two highly motivated and enthusiastic Research Associates/Fellows at the University of Nottingham to perform computational research and provide support on the planning and management of projects aimed at developing novel metal hydrides and metal complex hydrides for energy storage applications in the frame of a five year Leverhulme International Professorship.

Your interdisciplinary research project will involve developing and implementing novel machine learning representations and fingerprints of shapes and topologies for diverse functional organic materials, including graphene derivatives, covalent organic frameworks, and hyperbranched polymers. You will also use high-level quantum-chemical simulations to design custom descriptors of the non-covalent interactions between materials and small molecules.

The Department of Chemistry at the University of Nebraska at Omaha (UNO) invites applications for a tenure-track position in computational chemistry. As part of our strategic plan to expand and enhance STEM education and research in the Department and on campus, we seek candidates who will focus on effective teaching, enhancing learning through diversity and inclusion, and developing a productive research program.

Centre for Advanced Material and Energy Sciences is seeking highly qualified person in Computational Chemistry / Materials with Machine Learning to join our team

The Department of Chemistry (ualberta.ca/chemistry/) at the University of Alberta invites applications for a tenure-track faculty position at the Assistant Professor level in the field of Machine Learning in Theoretical and Computational Chemistry. We are seeking scholars to join our team with expertise in artificial intelligence (AI) and/or machine learning (ML), including but not limited to the development of new ML techniques and/or the creation/curation of ML datasets for applications in chemistry.

At Bayer were visionaries driven to solve the worlds toughest challenges and striving for a world where Health for all Hunger for none is no longer a dream but a real possibility.Were doing it with energy curiosity and sheer dedication always learning from unique perspectives of those around us expanding our thinking growing our capabilities and redefining impossible.

Syrén's research group currently recruits a postdoctoral fellow in the development of methods for enzyme design for selective biosynthesis and functionalization of food additives from CO2.