Sometimes a visually compelling metaphor is all you need to get an otherwise complicated idea across. In the summer of 2001, a Tulane physics professor named John P. Perdew came up with a banger. He wanted to convey the hierarchy of computational complexity inherent in the behavior of electrons in materials. He called it “Jacob’s Ladder.” He was appropriating an idea from the Book of Genesis, in which Jacob dreamed of a ladder “set up on the earth, and the top of it reached to heaven. And behold the angels of God ascending and descending on it.”
Jacob’s Ladder represented a gradient and so too did Perdew’s ladder, not of spirit but of computation. At the lowest rung, the math was the simplest and least computationally draining, with materials represented as a smoothed-over, cartoon version of the atomic realm. As you climbed the ladder, using increasingly more intensive mathematics and compute power, descriptions of atomic reality became more precise. And at the very top, nature was perfectly described via impossibly intensive computation—something like what God might see.
With this metaphor in mind, we propose to extend Jacob’s Ladder beyond Perdew’s version, to encompass all computational approaches to simulating the behavior of electrons. And instead of climbing rung by rung toward an unreachable summit, we have an idea to bend the ladder so that even the very top lies within our grasp. Specifically, we at Microsoft envision a hybrid approach. It starts with using quantum computers to generate exquisitely accurate data about the behavior of electrons—data that would be prohibitively expensive to compute classically. This quantum-generated data will then train AI models running on classical machines, which can predict the properties of materials with remarkable speed. By combining quantum accuracy with AI-driven speed, we can ascend Jacob’s Ladder faster, designing new materials with novel properties and at a fraction of the cost.
At the base of Jacob’s Ladder are classical models that treat atoms as simple balls connected by springs—fast enough to handle millions of atoms over long times but with the lowest precision. Moving up along the black line, semiempirical methods add some quantum mechanical calculations. Next are approximations based on Hartree-Fock (HF) and density functional theory (DFT), which include full quantum behavior of individual electrons but model their interactions in an averaged way. The greater accuracy requires significant computing power, which limits them to simulating molecules with no more than a few hundred atoms. At the top are coupled-cluster and full configuration interaction (FCI) methods—exquisitely accurate but, at the moment, restricted to tiny molecules or subsets of electrons due to the large computational costs involved. Quantum computing can bend the accuracy-versus-cost curve at the top of Jacob’s Ladder [orange line], making highly accurate calculations feasible for large systems. AI, trained on this quantum-accurate data, can flatten this curve [purple line], enabling rapid predictions for similar systems at a fraction of the cost of classical computing.Source: Microsoft Quantum
In our approach, the base of Jacob’s Ladder still starts with classical models that treat atoms as simple balls connected by springs—models that are fast enough to handle millions of atoms over long times, but with the lowest precision. As we ascend the ladder, some quantum mechanical calculations are added to semiempirical methods. Eventually, we’ll get to the full quantum behavior of individual electrons but with their interactions modeled in an averaged way; this greater accuracy requires significant compute power, which means you can only simulate molecules of no more than a few hundred atoms. At the top will be the most computationally intensive methods—prohibitively expensive on classical computers but tractable on quantum computers.
In the coming years, quantum computing and AI will become critical tools in the pursuit of new materials science and chemistry. When combined, their forces will multiply. We believe that by using quantum computers to train AI on quantum data, the result will be hyperaccurate AI models that can reach ever higher rungs of computational complexity without the prohibitive computational costs.
This powerful combination of quantum computing and AI could unlock unprecedented advances in chemical discovery, materials design, and our understanding of complex reaction mechanisms. Chemical and materials innovations already play a vital—if often invisible—role in our daily lives. These discoveries shape the modern world: new drugs to help treat disease more effectively, improving health and extending life expectancy; everyday products like toothpaste, sunscreen, and cleaning supplies that are safe and effective; cleaner fuels and longer-lasting batteries; improved fertilizers and pesticides to boost global food production; and biodegradable plastics and recyclable materials to shrink our environmental footprint. In short, chemical discovery is a behind-the-scenes force that greatly enhances our everyday lives.
The potential is vast. Anywhere AI is already in use, this new quantum-enhanced AI could drastically improve results. These models could, for instance, scan for previously unknown catalysts that could fix atmospheric carbon and so mitigate climate change. They could discover novel chemical reactions to turn waste plastics into useful raw materials and remove toxic “forever chemicals” from the environment. They could uncover new battery chemistries for safer, more compact energy storage. They could supercharge drug discovery for personalized medicine.
And that would just be the beginning. We believe quantum-enhanced AI will open up new frontiers in materials science and reshape our ability to understand and manipulate matter at its most fundamental level. Here’s how.
How Quantum Computing Will Revolutionize Chemistry
To understand how quantum computing and AI could help bend Jacob’s Ladder, it’s useful to look at the classical approximation techniques that are currently used in chemistry. In atoms and molecules, electrons interact with one another in complex ways called electron correlations. These correlations are crucial for accurately describing chemical systems. Many computational methods, such as density functional theory (DFT) or the Hartree-Fock method, simplify these interactions by replacing the intricate correlations with averaged ones, assuming that each electron moves within an average field created by all other electrons. Such approximations work in many cases, but they can’t provide a full description of the system.
A joint project between Microsoft and Pacific Northwest National Laboratory used AI and high-performance computing to identify potential materials for battery electrolytes. The most promising were synthesized [top and middle] and tested [bottom] at PNNL. Dan DeLong/Microsoft
Electron correlation is particularly important in systems where the electrons are strongly interacting—as in materials with unusual electronic properties, like high-temperature superconductors—or when there are many possible arrangements of electrons with similar energies—such as compounds containing certain metal atoms that are crucial for catalytic processes.
In these cases, the simplified approach of DFT or Hartree-Fock breaks down, and more sophisticated methods are needed. As the number of possible electron configurations increases, we quickly reach an “exponential wall” in computational complexity, beyond which classical methods become infeasible.
Enter the quantum computer. Unlike classical bits, which are either on or off, qubits can exist in superpositions—effectively coexisting in multiple states simultaneously. This should allow them to represent many electron configurations at once, mirroring the complex quantum behavior of correlated electrons. Because quantum computers operate on the same principles as the electron systems they will simulate, they will be able to accurately simulate even strongly correlated systems—where electrons are so interdependent that their behavior must be calculated collectively.
AI’s Role in Advancing Computational Chemistry
At present, even the computationally cheap methods at the bottom of Jacob’s Ladder are slow, and the ones higher up the ladder are slower still. AI models have emerged as powerful accelerators to such calculations because they can serve as emulators that predict simulation outcomes without running the full calculations. The models can speed up the time it takes to solve problems up and down the ladder by orders of magnitude.
This acceleration opens up entirely new scales of scientific exploration. In 2023 and 2024, we collaborated with researchers at Pacific Northwest National Laboratory (PNNL) on using advanced AI models to evaluate over 32 million potential battery materials, looking for safer, cheaper, and more environmentally friendly options. This enormous pool of candidates would have taken about 20 years to explore using traditional methods. And yet, within less than a week, that list was narrowed to 500,000 stable materials and then to 800 highly promising candidates. Throughout the evaluation, the AI models replaced expensive and time-consuming quantum chemistry calculations, in some cases delivering insights half a million times as fast as would otherwise have been the case.
We then used high-performance computing (HPC) to validate the most promising materials with DFT and AI-accelerated molecular dynamics simulations. The PNNL team then spent about nine months synthesizing and testing one of the candidates—a solid-state electrolyte that uses sodium, which is cheap and abundant, and some other materials, with 70 percent less lithium than conventional lithium-ion designs. The team then built a prototype solid-state battery that they tested over a range of temperatures.
This potential battery breakthrough isn’t unique. AI models have also dramatically accelerated research in climate science, fluid dynamics, astrophysics, protein design, and chemical and biological discovery. By replacing traditional simulations that can take days or weeks to run, AI is reshaping the pace and scope of scientific research across disciplines.
However, these AI models are only as good as the quality and diversity of their training data. Whether sourced from high-fidelity simulations or carefully curated experimental results, these data must accurately represent the underlying physical phenomena to ensure reliable predictions. Poor or biased data can lead to misleading outcomes. By contrast, high-quality, diverse datasets—such as those full-accuracy quantum simulations—enable models to generalize across systems and uncover new scientific insights. This is the promise of using quantum computing for training AI models.
How to Accelerate Chemical Discovery
The real breakthrough will come from strategically combining quantum computing’s and AI’s unique strengths. AI already excels at learning patterns and making rapid predictions. Quantum computers, which are still being scaled up to be practically useful, will excel at capturing electron correlations that classical computers can only approximate. So if you train classical models on quantum-generated data, you’ll get the best of both worlds: the accuracy of quantum delivered at the speed of AI.
As we learned from the Microsoft-PNNL collaboration on electrolytes, AI models alone can greatly speed up chemical discovery. In the future, quantum-accurate AI models will tackle even bigger challenges. Consider the basic discovery process, which we can think of as a funnel. Scientists begin with a vast pool of candidate molecules or materials at the wide-mouthed top, narrowing them down using filters based on desired properties—such as boiling point, conductivity, viscosity, or reactivity. Crucially, the effectiveness of this screening process depends heavily on the accuracy of the models used to predict these properties. Inaccurate predictions can create a “leaky” funnel, where promising candidates are mistakenly discarded or poor ones are mistakenly advanced.
Quantum-accurate AI models will dramatically improve the precision of chemical-property predictions. They’ll be able to help identify “first-time right” candidates, sending only the most promising molecules to the lab for synthesis and testing—which will save both time and cost.
Another key aspect of the discovery process is understanding the chemical reactions that govern how new substances are formed and behave. Think of these reactions as a network of roads winding through a mountainous landscape, where each road represents a possible reaction step, from starting materials to final products. The outcome of a reaction depends on how quickly it travels down each path, which in turn is determined by the energy barriers along the way—like mountain passes that must be crossed. To find the most efficient route, we need accurate calculations of these barrier heights, so that we can identify the lowest passes and chart the fastest path through the reaction landscape.
Even small errors in estimating these barriers can lead to incorrect predictions about which products will form. Case in point: A slight miscalculation in the energy barrier of an environmental reaction could mean the difference between labeling a compound a “forever chemical” or one that safely degrades over time.
Accurate modeling of reaction rates is also essential for designing catalysts—substances that speed up and steer reactions in desired directions. Catalysts are crucial in industrial chemical production, carbon capture, and biological processes, among many other things. Here, too, quantum-accurate AI models can play a transformative role by providing the high-fidelity data needed to predict reaction outcomes and design better catalysts.
Once trained, these AI models, powered by quantum-accurate data, will revolutionize computational chemistry by delivering quantum-level precision. And once the AI models, which run on classical computers, are trained with quantum computing data, researchers will be able to run high-accuracy simulations on laptops or desktop computers, rather than relying on massive supercomputers or future quantum hardware. By making advanced chemical modeling more accessible, these tools will democratize discovery and empower a broader community of scientists to tackle some of the most pressing challenges in health, energy, and sustainability.
Remaining Challenges for AI and Quantum Computing
By now, you’re probably wondering: When will this transformative future arrive? It’s true that quantum computers still struggle with error rates and limited lifetimes of usable qubits. And they still need to scale to the size required for meaningful chemistry simulations. Meaningful chemistry simulations beyond the reach of classical computation will require hundreds to thousands of high-quality qubits with error rates of around 10-15, or one error in a quadrillion operations. Achieving this level of reliability will require fault tolerance through redundant encoding of quantum information in logical qubits, each consisting of hundreds of physical qubits, thus requiring a total of about a million physical qubits. Current AI models for chemical-property predictions may not have to be fully redesigned. We expect that it will be sufficient to start with models pretrained on classical data and then fine-tune them with a few results from quantum computers.
Despite some open questions, the potential rewards in terms of scientific understanding and technological breakthroughs make our proposal a compelling direction for the field. The quantum computing industry has begun to move beyond the early noisy prototypes, and high-fidelity quantum computers with low error rates could be possible within a decade.
Realizing the full potential of quantum-enhanced AI for chemical discovery will require focused collaboration between chemists and materials scientists who understand the target problems, experts in quantum computing who are building the hardware, and AI researchers who are developing the algorithms. Done right, quantum-enhanced AI could start to tackle the world’s toughest challenges—from climate change to disease—years ahead of anyone’s expectations.
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