Chemicals Practice

The next big thing?

Quantum computing’s
potential impact on
chemicals
The chemical industry is poised to be an early beneficiary of the
vastly expanded modeling and computational capabilities of quantum
computing. Companies must act now to capture the benefits.
by Florian Budde and Daniel Volz

July 2019
 Over the past several years, quantum computing What is the opportunity for the
has been the subject of a lot of hype. Work chemical industry?
underway in the field at tech giants such as IBM Quantum computing, built on a new approach to
and Google has been extensively reported, and computing, uses the laws of quantum mechanics
this interest has been mirrored by investments to increase the speed of certain calculations far
in the quantum-computing field by players beyond the capabilities of classical computers
from a broad array of industries, including the (see sidebar, “What are the basics of quantum
chemical industry. We have been following computing?”). For the chemical industry, the
these developments, and our assessment is that new quantum-computing capabilities open up
quantum computing could potentially be a game the possibility of modeling quantum-mechanical
changer for chemical companies. systems, such as molecules, polymers, and solids,
at a totally different level of precision. It would thus
The chemical industry has been a relatively be possible to identify the most effective molecular
late adopter of the successive waves of digital designs or structures to accomplish specific tasks
innovation and practices moving across business and achieve required effects—before synthesizing a
and society. To date, such a stance has not put it at single molecule in the lab.
a disadvantage and may in fact have helped it avoid
mistakes made by early movers. The chemical Access to this kind of computation resource could
industry was a latecomer to enterprise resource dramatically boost the effectiveness of R&D
planning, but companies did not suffer as the departments and change the way new products
productivity gains from it benefitted all players are developed, with ramifications across the entire
rather than give any one of them a competitive chemical industry (exhibit). Let’s look at this in
advantage. The e-commerce wave of the early more detail.
2000s proved to be, in effect, largely irrelevant
to the industry. Clearly, the implementation of Development of new molecules and materials
artificial intelligence–based approaches will help The design of new small molecules or polymers
the industry to increase productivity significantly relies on accurate predictions of molecular
across its operations and business activities, but properties. While chemical researchers have made
the jury is still out on whether AI will have an impact a lot of headway with computational-chemistry
on the industry beyond that. tools to tackle issues that are ultimately governed
by quantum mechanics, today’s tools can provide
Quantum computing, however, may be in a only rough approximations. For example, tools
different league. That is because its capabilities such as density functional theory (DFT) provide
could make it possible to significantly improve our approximations of molecular systems and are
understanding of systems governed by quantum somewhat effective for research on small molecules
mechanics, such as molecular structure and but severely limited for areas such as solids,
chemical reactions and processes—all at the core molecules with heavy atoms, or large molecules
of the business of the chemical industry. Players (such as proteins).
that are able to harness the potential of quantum
computing could make better products at lower The improved predictive power of quantum
cost in less time. In this article, we explain what computing applied to molecular design work could
underpins this thesis and how chemical companies have important applications in the development
should position themselves. of crop-protection chemicals and many other
segments of the specialty-chemicals industry,
where accurate foresight into the properties of
new molecules will speed development. Take the
example of new solid-state materials: the design

2 The next big thing? Quantum computing’s potential impact on chemicals

Industry Pub 2019
The next big thing? Quantum computing's potential impact on chemicals
Exhibit 1 of 1

Exhibit

Quantum computing could lead to early-stage killer applications along the chemical
industry’s value chain.
Quantum computing’s impact potential and tool used during value creation

Step 1 Design of 2 Design of

chemicals¹ products² 3 Supply chain 4 Production 5 Marketing

Impact Early killer Early killer Mature quantum Potential early Mature quantum
potential application application computing application computing

Quantum tool ● Quantum simulation ● Quantum simulation ● Optimization ● Quantum simulation ● Optimization
used ● Optimization ● Optimization ● Optimization
● Quantum AI³ ● Quantum AI³ ● Quantum AI³

Examples ● Design molecules and ● Discover more ● Use quantum ● Improve yields and ● Use quantum
of future solid materials with effective formula- computing to suppress by-product AI³ to help handle
applications required properties, tions by modeling optimize supply generation through B2B and B2C
reducing lab work how ingredients chains and better understanding of customer relations
● Use computers to affect processes or logistics and to reactions and finding
define shape of how complex reduce costs new catalysts
proteins to make mixtures behave ● Use quantum algorithms

better active to solve complex

ingredients optimization problems in
heat and mass transport

1
New molecules.
²Formulations and complex assemblies.
³Artificial intelligence.

potential opened up by quantum computing could proteins and small substrates. Today’s computers
help new-materials development for a number of are limited in their ability to predict the structure of
leading-edge segments, such as battery materials, proteins. Using the power of quantum computing,
semiconductors, magnets, and superconductors. it may be possible to make progress in this kind
of target identification, again with important
Similarly, with luminescent molecules for OLED1 applications in the development of crop-protection
displays, it could be possible to model, with a high chemicals, biocides, and certain other segments
degree of precision, new molecules that could of the specialty-chemicals industry, as well as the
provide the brightness and hue of the color sought pharmaceuticals industry.
before making them, instead of what is today still
largely a trial-and-error process. Development of new product formulations
Quantum computing could help in the formulation
New possibilities would also open up in identifying of mixtures by making possible an improved
and designing molecular targets that interact best understanding of the complex molecular-level
with proteins, tailored to the docking energy of processes involved, as well as by supporting

1
Organic light-emitting diode.

The next big thing? Quantum computing’s potential impact on chemicals 3

What are the basics of quantum computing?

Many in the chemical industry, based systems, such as superconducting factorization of very large prime numbers,
particularly in R&D labs, are used to loops or ions hovering in magnetic which has important potential ramifications
enlisting quantum mechanics on a daily fields (so-called ion traps), which are in cryptography: using a classical algorithm
basis to describe the behavior of mole- operated by lasers or microwave irradiation. with current supercomputers would require
cules and chemical reactions. The concept Because of the laws of quantum mechan- a time period on the order of the age of
of quantum computing was proposed by ics, such systems can be held in a special the universe, but the problem could be
Nobel Prize–winning physicist Richard physical state, superposition, as a result of addressed by a sufficiently large quantum
Feynman as long ago as 1982. Still, the an effect called entanglement. This allows computer in a few hours.
notion of thinking quantum-mechanically isolated qubits to form larger systems,
for real industrial computing applications in which each qubit exists in multiple Qubits use the characteristics of quantum-
remains relatively new. states—0 and 1—simultaneously. mechanical systems to solve complex
equations in a probabilistic manner, and
To understand what makes quantum The implications of these effects for a a computation solved with a quantum
computers unique requires a brief look quantum computer are dramatic. Qubits algorithm has only a certain probability of
at the quantum bit, or qubit, and how it can process a much larger amount of being correct. The combination of greater
differs from “classical” bits, which serve information with a relatively small number speed with probabilistic solutions means
as the basic unit of information in conven- of qubits compared with conventional quantum-computing capabilities fit well
tional computing. Qubits exist in a regime computers. On top of this, calculations with with a certain subset of computing needs
that can be described only with the—non- qubits are not done one step at a time but and applications, including optimization,
intuitive—laws of quantum mechanics. in a probabilistic manner, giving them the simulation, and AI. It also means quantum
potential to solve certain types of problems computers are likely to coexist alongside
A conventional computer is built on much faster—in certain cases, orders of conventional high-performance com-
transistor-based classical bits that are magnitude faster. All of this allows quantum puters that are better positioned to solve
operated by voltages and can be in only computers to do computations that are nonprobabilistic problems, with the two
one of two states: 0 or 1. A quantum not technically feasible with conventional fused as hybrid systems for tackling a
computer instead uses quantum physics– computing. A much-quoted example is the range of applications.

the optimization of such mixtures to make how, for example, detergent molecules interact with
more effective products for the whole range of a wine stain on a fiber and to identify the best active
applications that chemicals support. ingredients and formulations to remove it. A team
using a quantum computer and the appropriate
Developing a new cleaning-product formulation, for algorithm could reduce the required calculation time
example, is today based on the triangulation of the to seconds.
experience of a technician, essentially trial-and-
error experiments, and theoretical models (in part Quantum computing could also help development
based on conventional computations, though the work in the related area of complex assemblies,
models employed are often crude simplifications of such as composites, effect pigments, and opto-
reality). Quantum computing could help this process electronic devices for displays. These require hybrid
with optimization calculations to understand exactly approaches combining simulations, optimization,

4 The next big thing? Quantum computing’s potential impact on chemicals

 and artificial intelligence to identify the best to undertake computations that could benefit
materials to be used (in terms of thicknesses, chemical companies is a moderate one. A report
concentrations, and structure)—all of which maps recently coauthored by BASF and the Karlsruhe
directly onto quantum computing’s promise. Some Institute of Technology extrapolated the number
chemical companies are already working in this of logical qubits needed to simulate chemical
area, using existing computing methods to develop processes such as the seminal Haber-Bosch
OLED architectures for use in TVs and smartphone ammonia process to roughly 1,000 qubits.2
displays. Harnessing quantum-computing In contrast, extrapolations for a typical RSA
capabilities here has the potential to accelerate the encryption application (such as the factorization
research process substantially. of a 1,024-bit prime number) suggest a resource
requirement of about 1.5 million qubits.3
Optimizing production operations
In addition, simulations based on quantum Why is it that even moderately powered quantum
computing could be used to better understand computers could benefit chemical companies but
reaction mechanisms, to design improved catalysts, not other industries with demanding computing
and to optimize process conditions. Probabilistic needs? The reason is that chemistry and the
quantum computing–based AI could also be used to chemical industry by their nature are dealing
find nonintuitive data correlations that would help in with molecular manipulations governed by the
fine-tuning process conditions in order to decrease laws of quantum mechanics. Even the most basic
by-product generation and to optimize yields. problems associated with manipulating these
molecules could gain from approaches using
quantum computing. As a result, there’s a lower
Why is the chemical industry threshold to find a quantum-computing tool that
well placed? can be useful in the chemical context.
First-generation quantum computers—annealers
and gate-type designs—are already being Experts from industry and academia estimate that
commercialized by companies such as IBM and the first quantum-computing applications that
D-Wave, but we are still in the early days of this promise to be useful for the chemical industry will
technology. The largest systems today are still below require between roughly 1,000 and 10,000 qubits
100 quantum bits (qubits), and further work is needed and may be here by the early-to-mid 2020s. This
on key performance aspects, such as reliability and means that the chemical industry is likely to be
error correction, but advances are regularly being able to do useful quantum computations much
announced. Over the past five years, the number of sooner than the other industries where quantum
physical qubits in gate-based systems has roughly computing is expected to play an important role.
doubled each year. The driver behind the progress
is a neck-and-neck race among a field of players In addition, the entry barrier is low for the chemical
ranging from major corporations to around 100 start- industry because using quantum computers will fit
up companies, which are all striving to build the first well with the industry’s current research approach.
quantum computer and sets of algorithms powerful Quantum computing with new and more accurate
enough to tackle industry-relevant problems. algorithms will be able to complement DFT and
other tools. Most important, it will not be necessary
The principal reason chemical companies could to make fundamental changes in the ways
be early adopters this time is that the level of research is done. Next, this lower threshold for
performance needed from a quantum computer providing value to chemical companies is already

2
Michael Kühn et al, “Accuracy and resource estimations for quantum chemistry on a near-term quantum computer,” arXiv:1812.06814
[quant-ph], 2018.
3
Muhammad Ahsan et al, “Designing a million-qubit quantum computer using resource performance simulator,” Association of Computing
Machinery Journal on Emerging Technologies in Computing Systems, Volume 12, Issue 4, 2015.

The next big thing? Quantum computing’s potential impact on chemicals 5

 Being open to collaboration will help
chemical companies to hit the ground
running to pilot-test the first quantum-
computing use cases, and will help
them to build up the right amount of
internal capabilities.

encouraging quantum-computer and algorithm First, businesses need to clearly understand the
developers to target the chemical industry. That specific opportunities that quantum computing
could spark a virtuous circle of demand and take- could bring them. To find, assess, and implement
up of quantum computing by the industry. use cases is going to require not only “translators”
capable of turning company-specific requirements
It is not yet clear which quantum-computing into clear specifications that quantum suppliers
player will win the race to build the first quantum can deliver but also domain experts with intimate
computer able to address industry-related knowledge of a chemical company’s business and
challenges and how exactly it will make qubits processes and the ability to point out potential
that work. More than a dozen concepts are being applications for the new technology.
evaluated, and there is no clear consensus on
how best to make a quantum computer with one Second, to succeed in quantum computing
million qubits. However, once the performance requires a make–partner–buy strategy. In the
level that enables quantum computers to help in past three years, an ecosystem of more than 100
business applications has been attained, it should players ranging from large digital corporations to
be possible to link up with chemical companies start-up companies has emerged. These players
quickly. This is because all the serious players plan are eager to co-develop solutions for relevant
to bring quantum computing to end users via cloud use cases together with the end users who own
services, which should enable a rapid uptake by them. The limited number of acquisition candidates
chemical-industry users. means chemical companies will need to consider
investments in, or partnering with, less mature
start-ups—that is, ones still developing a working
What steps should chemical product. Being open to collaboration will help
players take? chemical companies to hit the ground running
A dozen or more chemical players have publicly to pilot-test the first use cases and, at the same
launched quantum-computing activities, and many time, will help them to build up the right amount
more are no doubt evaluating quantum computing. of internal capabilities. Chemical companies are
Drawing on our knowledge about what drives unlikely to invest in their own hardware in the next
digital excellence in chemicals, we recommend that few years, but they should consider how to secure
business leaders consider three steps to engage access to a quantum cloud provider.
with quantum computing.

6 The next big thing? Quantum computing’s potential impact on chemicals

Third, dedicated departments need to be built Quantum computing has the potential to enable
up in-house to deliver the potential. At quantum chemical companies to make better products at
computing’s current level of technology readiness, lower cost in less time. For this reason, it deserves
this is likely to require establishing centralized a careful appraisal and monitoring of its progress
groups with the mission to identify, test, and by chemical-industry management teams. As they
scale up first application use cases throughout should be aware, there’s no shortage of appetite
the organization. These groups will also have to in chemical-company R&D labs to apply quantum-
attract quantum-computing talent, which is going computing approaches to explore beyond the limits
to be a crucial issue in the future. Many chemical of what is currently possible with molecular modeling.
companies are already struggling to attract There may also be a broader learning here: while
recruits with capabilities in digital technologies the chemical industry has not been disrupted yet
such as AI, and quantum computing is going to by digital advances that have taken other parts of
require even more specialized skills. the business world by storm, it needs to look for
opportunities that could truly deliver new types of
competitive advantage. All the pointers indicate that
the pace of innovation is only likely to accelerate, and
quantum computing is a case in point.

Florian Budde is a senior partner in McKinsey’s Frankfurt office, where Daniel Volz is a consultant.

The authors wish to thank Alexander Klei and Georg Winkler for their contributions to this article.

Designed by Global Editorial Services

Copyright © 2019 McKinsey & Company. All rights reserved.

The next big thing? Quantum computing’s potential impact on chemicals 7