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Introduction
IBM has launched a number of Discovery Accelerators globally to increase the rate at which we discover solutions to our scientific challenges. This isn’t about working faster, this is about taking advantage of the convergence of AI, cloud, and quantum computing. Within the UK we launched the Hartree National Centre for Digital Innovation (HNCDI) with the UK’s Science and Technology Facilities Council. The goal for this Discovery Accelerator is to solve some of the most ambitious problems in science, business, and society, deploying high-performance computing, AI, quantum computing, and hybrid cloud from IBM Research. The centre is fuelling collaborations across industries and research ecosystems in fields as diverse as life sciences, environmental sustainability, and material science.

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 internship in our AI-Enriched Simulation team. The internship will involve the collation, deployment and evaluation of data-driven surrogate models for chemistry. 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. Understanding where these models perform well, and where they do not is an important stage in transitioning them from research outcome to impactful asset. We will be seeking to evaluate the performance of data-driven surrogates, and potentially other ML-derived potentials on a range of tasks, including reproducing energy landscapes of complex molecules, and transitioning from molecules to include inter-molecular interactions. We anticipate this work will inform new ways of generating training data for building new surrogates, and potentially inform the choice of particular surrogates for particular tasks.

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 a deep understanding of the various approaches for deep learning (and other ML) surrogates for chemistry
2. Drive project outcomes as part of a team
3. Evaluate different approaches through the design and creation of initial prototypes.
4. Contribute to the communication of 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 at least a 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 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.
• Some experience working in multi-disciplinary collaborations involving a mixture of academic and industrial partners
• Track record of cross-disciplinary expertise and execution; for example using AI techniques in a simulation environment

With more than 3,000 researchers in 12 labs located across six continents, IBM Research brings together hundreds of researchers who possess unparalleled industry expertise to address some of the world's most challenging problems. Join us as we do pioneering work in areas such as cognitive computing, augmented intelligence, quantum computing, and blockchain, to name a few.

In a world where technology never stands still, we understand that, dedication to our clients success, innovation that matters, and trust and personal responsibility in all our relationships, lives in what we do as IBMers as we strive to be the catalyst that makes the world work better.

Being an IBMer means you’ll be able to learn and develop yourself and your career, you’ll be encouraged to be courageous and experiment everyday, all whilst having continuous trust and support in an environment where everyone can thrive whatever their personal or professional background.

Our IBMers are growth minded, always staying curious, open to feedback and learning new information and skills to constantly transform themselves and our company. They are trusted to provide on-going feedback to help other IBMers grow, as well as collaborate with colleagues keeping in mind a team focused approach to include different perspectives to drive exceptional outcomes for our customers. The courage our IBMers have to make critical decisions everyday is essential to IBM becoming the catalyst for progress, always embracing challenges with resources they have to hand, a can-do attitude and always striving for an outcome focused approach within everything that they do.

Are you ready to be an IBMer?

This job requires you to provide your COVID-19 vaccination status with supporting documentation, where legally permissible.

IBM’s greatest invention is the IBMer. We believe that through the application of intelligence, reason and science, we can improve business, society and the human condition, bringing the power of an open hybrid cloud and AI strategy to life for our clients and partners around the world.

Restlessly reinventing since 1911, we are not only one of the largest corporate organizations in the world, we’re also one of the biggest technology and consulting employers, with many of the Fortune 50 companies relying on the IBM Cloud to run their business.

At IBM, we pride ourselves on being an early adopter of artificial intelligence, quantum computing and blockchain. Now it’s time for you to join us on our journey to being a responsible technology innovator and a force for good in the world.

For additional information about location requirements, please discuss with the recruiter following submission of your application.

IBM is committed to creating a diverse environment and is proud to be an equal opportunity employer. All qualified applicants will receive consideration for employment without regard to race, color, religion, gender, gender identity or expression, sexual orientation, national origin, genetics, pregnancy, disability, age, veteran status, or other characteristics. IBM is also committed to compliance with all fair employment practices regarding citizenship and immigration status.