Research Scientist, Surrogate Modelling for Simulation Workflows

Introduction

IBM Research Scientists are charting the future of Artificial Intelligence, creating breakthroughs in quantum computing, discovering how blockchain will reshape the enterprise, and much more. Join a team that is dedicated to applying science to some of today’s most complex challenges, whether it’s discovering a new way for doctors to help patients, teaming with environmentalists to clean up our waterways or enabling retailers to personalize customer service.

Your Role and Responsibilities

IBM Research, in the UK, is seeking high caliber candidates with a proven track record in applied research and development, to work on research that makes a difference. We offer a stimulating research environment comprising multi-disciplinary teams with diverse expertise working on challenging projects in a world-class research organization. We have access to cutting-edge experimental environments and strong ties with industrial, national, and academic research labs around the globe. You will want to be part of a team that is making a difference on how we can accelerate discovery using advanced technology.

We are pleased to advertise an opening in our AI-Enriched Simulation team. This role is for a specialist in the development of data-driven surrogate models. Data-driven surrogates, such as the neural potential ANI (Chem. Sci., 2017,8, 3192-3203) have the potential to revolutionise the way we use computers to understand the world through simulation. We are looking to advance this area both through improvements to the model (including adding high-quality uncertainty quantification) and how they are implemented in hybrid computational workflows. We are particularly looking for experience in the interface of AI/ML with the physical sciences, especially chemistry and materials.

Your Role and Responsibilities
Modelling and Simulation remains a key technology for scientific discovery. In addition to embracing new paradigms for calculation, for example cloud and quantum, IBM are actively pursuing the use of AI to accelerate modelling and simulation workflows. The foundational technology – simulation team have three specific focus areas:
Simulation tech for science; Using the latest technology and methodologies to develop and enable cutting edge scientific simulations
AI enriched simulation; Driving differentiation through the use of AI to accelerate time to insight by both accelerating individual simulations through the use of data-driven surrogate modelling, and the intelligent orchestration of simulation campaigns through Bayesian optimization
Simulation workflow technology – developing differentiated workflow technology to integrate the latest simulations with the latest AI enrichment in a hybrid cloud infrastructure.

Your role as a member of this team will be to:
1. Develop and maintain a deep technical understanding within your core area of expertise of state of the art, research offerings and IBM Research’s scientific and technology strategy.
2. Develop research plans as part of a team, aligned with our strategy, that have the potential for significant impact, advance new technologies or lead to the creation of innovative approaches that can disrupt and create markets.
3. Collaborate effectively with our industrial, academic, and internal partners advancing our research and receiving feedback on initial prototypes.
4. Create innovative solutions and evaluate them through the design and creation of initial prototypes.
5. Communicate the outcome and impact of your research, both internally, and externally, through publications in top-tier scientific journals and conferences, and presentations in relevant forums.

Required Technical and Professional Expertise

We are looking for research scientists with a post-graduate qualification in Applied Mathematics, Computer Science, Physics, Material Science, Artificial Intelligence, Machine Learning, or related topics.
Our requirements for you to demonstrate are;
Expertise in developing and deploying data-driven surrogate methodologies for scientific simulation workflows, preferentially chemistry / materials science but certainly in the physical sciences.
Strong programming skills ideally including at least one common AI framework
Your strong academic record, ideally with publications in top peer reviewed scientific journals and/or conferences.
Your ability to evaluate and showcase research outcomes through your advanced work, particularly through development of protypes.
Your ability to listen to others, establishing requirements and formulate problems derived from real-world use cases. Then to be able to carry out the necessary research, design, build and validation of successful solutions.
Your strong communication, listening and collaboration skills
Excellent command of the English language, both verbally and in writing

Preferred Technical and Professional Expertise

As a preference you will also be able to show;A Ph.D. in Applied Mathematics, Computer Science, Physics, Material Science, Artificial Intelligence, Machine Learning, or related topics.
Experience in both machine learning methodologies, and their application into a scientific domain, preferentially chemistry / materials science.
Expertise in building and deploying workflows for simulation and/or surrogate workloads.
A track record in working in highly collaborative, interdisciplinary teams, tackling important problems which produce high impact solutions.
Some experience working in multi-disciplinary collaborations involving a mixture of academic and industrial partners
Ability to apply research and development skills across a hybrid computing infrastructure
Track record of cross-disciplinary expertise and execution; for example using AI techniques in a simulation environment