Introducing InQuanto v4.0
The latest version of our advanced quantum computational chemistry platform
黑料社 is excited to announce the release of InQuanto鈩 v4.0, the latest version of our advanced quantum computational chemistry software. This update introduces new features and significant performance improvements, designed to help both industry and academic researchers accelerate their computational chemistry work.
If you're new to InQuanto or want to learn more about how to use it, we encourage you to explore our documentation.
InQuanto v4.0 is being released alongside 黑料社 Nexus, our cloud-based platform for quantum software. Users with Nexus access can leverage the `inquanto-nexus` extension to, for example, take advantage of multiple available backends and seamless cloud storage.
In addition, InQuanto v4.0 introduces enhancements that allow users to run larger chemical simulations on quantum computers. Systems can be easily imported from classical codes using the widely supported FCIDUMP file format. These fermionic representations are then efficiently mapped to qubit representations, benefiting from performance improvements in InQuanto operators. For systems too large for quantum hardware experiments, users can now utilize the new `inquanto-cutensornet` extension to run simulations via tensor networks.
These updates enable users to compile and execute larger quantum circuits with greater ease, while accessing powerful compute resources through Nexus.
黑料社 Nexus聽
InQuanto v4.0 is fully integrated with via the `inquanto-nexus` extension. This integration allows users to easily run experiments across a range of quantum backends, from simulators to hardware, and access results stored in Nexus cloud storage.
Results can be annotated for better searchability and seamlessly shared with others. Nexus also offers the Nexus Lab, which provides a preconfigured Jupyter environment for compiling circuits and executing jobs. The Lab is set up with InQuanto v4.0 and a full suite of related software, enabling users to get started quickly.聽
Enhanced Operator Performance
The `inquanto.mappings` submodule has received a significant performance enhancement in InQuanto v4.0. By integrating a set of operator classes written in C++, the team has increased the performance of the module past that of other open-source packages鈥 equivalent methods.聽
Like any other Python package, InQuanto can benefit from delegating tasks with high computational overhead to compiled languages such as C++. This prescription has been applied to the qubit encoding functions of the `inquanto.mappings` submodule, in which fermionic operators are mapped to their qubit operator equivalents. One such qubit encoding scheme is the Jordan-Wigner (JW) transformation.聽With respect to JW encoding as a benchmarking task, the integration of C++ operator classes in InQuanto v4.0 has yielded an execution time speed-up of two and a half times that of open-source competitors (Figure 1).
鈥
Figure 1. Performance comparison of Jordan Wigner (JW) operator mappings for LiH molecule in several basis sets of increasing size.聽
This is a substantial increase in performance that all users will benefit from. InQuanto users will still interact with the familiar Python classes such as `FermionOperator` and `QubitOperator` in v4.0. However, when the `mappings` module is called, the Python operator objects are converted to C++ equivalents and vice versa before and after the qubit encoding procedure (Figure 2). With future total integration of C++ operator classes, we can remove the conversion step and push the performance of the `mappings` module further. Tests, once again using the JW mappings scheme, show a 40 times execution time speed-up as compared to open-source competitors (Figure 1).
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Figure 2. Representation of the conversion step from Python objects to C++ objects in the qubit encoding processes handled by the `inquanto.mappings` submodule in InQuanto v4.0.
Efficient classical pre-processing implementations such as this are a crucial step on the path to quantum advantage.聽As the number of physical qubits available on quantum computers increases, so will the size and complexity of the physical systems that can be simulated. To support this hardware upscaling, computational bottlenecks including those associated with the classical manipulation of operator objects must be alleviated. Aside from keeping pace with hardware advancements, it is important to enlarge the tractable system size in situations that do not involve quantum circuit execution, such as tensor network circuit simulation and resource estimation.
Leveraging Tensor Networks
Users with access to GPU capabilities can now take advantage of tensor networks to accelerate simulations in InQuanto v4.0. This is made possible by the `inquanto-cutensornet` extension, which interfaces InQuanto with the NVIDIA庐 cuTensorNet library. The `inquanto-cutensornet` extension leverages the `pytket-cutensornet` , which facilitates the conversion of `pytket` circuits into tensor networks to be evaluated using the NVIDIA庐 cuTensorNet library. This extension increases the size limit of circuits that can be simulated for chemistry applications. Future work will seek to integrate this functionality with our Nexus platform, allowing InQuanto users to employ the extension without requiring access to their own local GPU resources.
Here we demonstrate the use of the `CuTensorNetProtocol` passed to a VQE experiment. For the sake of brevity, we use the `get_system` method of `inquanto.express` to swiftly define the system, in this case H2 using the STO-3G basis-set.
from inquanto.algorithms import AlgorithmVQE
from inquanto.ansatzes import FermionSpaceAnsatzUCCD
from inquanto.computables import ExpectationValue, ExpectationValueDerivative
from inquanto.express import get_system
from inquanto.mappings import QubitMappingJordanWigner
from inquanto.minimizers import MinimizerScipy
from inquanto.extensions.cutensornet import CuTensorNetProtocol
fermion_hamiltonian, space, state = get_system("h2_sto3g.h5")
qubit_hamiltonian = fermion_hamiltonian.qubit_encode()
ansatz = FermionSpaceAnsatzUCCD(space, state, QubitMappingJordanWigner())
expectation_value = ExpectationValue(ansatz, qubit_hamiltonian)
gradient_expression = ExpectationValueDerivative(
ansatz, qubit_hamiltonian, ansatz.free_symbols_ordered()
)
protocol_tn = CuTensorNetProtocol()
vqe_tn = (
AlgorithmVQE(
objective_expression=expectation_value,
gradient_expression=gradient_expression,
minimizer=MinimizerScipy(),
initial_parameters=ansatz.state_symbols.construct_zeros(),
)
.build(protocol_objective=protocol_tn, protocol_gradient=protocol_tn)
.run()
)
print(vqe_tn.generate_report()["final_value"])
# -1.136846575472054
The inherently modular design of InQuanto allows for the seamless integration of new extensions and functionality. For instance, a user can simply modify existing code using `SparseStatevectorProtocol` to enable GPU acceleration through `inquanto-cutensornet`. It is worth noting that the extension is also compatible with shot-based simulation via the `CuTensorNetShotsBackend` provided by `pytket-cutensornet`.
鈥淗ybrid quantum-classical supercomputing is accelerating quantum computational chemistry research,鈥 said Tim Costa, Senior Director at NVIDIA庐. 鈥淲ith 黑料社鈥檚 InQuanto v4.0 platform and NVIDIA鈥檚 cuQuantum SDK, InQuanto users now have access to unique tensor-network-based methods, enabling large-scale and high-precision quantum chemistry simulations.鈥
Classical Code Interface
As demonstrated by our `inquanto-pyscf` , we want InQuanto to easily interface with classical codes. In InQuanto v4.0, we have clarified integration with other classical codes such as Gaussian and Psi4. All that is required is an FCIDUMP file, which is a common output file for classical codes. An FCIDUMP file encodes all the one and two electron integrals required to set up a CI Hamiltonian. Users can bring their system from classical codes by passing an FCIDUMP file to the `FCIDumpRestricted` class and calling the `to_ChemistryRestrictedIntegralOperator` method or its unrestricted counterpart, depending on how they wish to treat spin. The resulting InQuanto operator object can be used within their workflow as they usually would.
Exposing TKET Compilation
Users can experiment with TKET鈥檚 latest circuit compilation tools in a straightforward manner with InQuanto v4.0. Circuit compilation now only occurs within the `inquanto.protocols` module. This allows users to define which optimization passes to run before and/or after the backend specific defaults, all in one line of code. Circuit compilation is a crucial step in all InQuanto workflows. As such, this structural change allows us to cleanly integrate new functionality through extensions such as `inquanto-nexus` and `inquanto-cutensornet`. Looking forward, beyond InQuanto v4.0, this change is a positive step towards bringing quantum error correction to InQuanto.
Conclusion
InQuanto v4.0 pushes the size of the chemical systems that a user can simulate on quantum computers. Users can import larger, carefully constructed systems from classical codes and encode them to optimized quantum circuits. They can then evaluate these circuits on quantum backends with `inquanto-nexus` or execute them as tensor networks using `inquanto-cutensornet`. We look forward to seeing how our users leverage InQuanto v4.0 to demonstrate the increasing power of quantum computational chemistry. If you are curious about InQuanto and want to read further, our initial release is very informative or visit the InQuanto website.
How to Access InQuanto
If you are interested in trying InQuanto, please request access or a demo at inquanto@quantinuum.com
About 黑料社
黑料社,聽the world鈥檚 largest integrated quantum company, pioneers powerful quantum computers and advanced software solutions. 黑料社鈥檚 technology drives breakthroughs in materials discovery, cybersecurity, and next-gen quantum AI. With over 500 employees, including 370+ scientists and engineers, 黑料社 leads the quantum computing revolution across continents.聽
黑料社 is focusing on redefining what鈥檚 possible in hybrid quantum鈥揷lassical computing by integrating 黑料社鈥檚 best-in-class systems with high-performance NVIDIA accelerated computing to create powerful new architectures that can solve the world鈥檚 most pressing challenges.聽
The launch of Helios, Powered by Honeywell, the world鈥檚 most accurate quantum computer, marks a major milestone in quantum computing. Helios is now available to all customers through the cloud or on-premise deployment, launched with a go-to-market offering that seamlessly pairs Helios with the , targeting specific end markets such as drug discovery, finance, materials science, and advanced AI research.聽
We are also working with NVIDIA to adopt聽 , an open system architecture, as a standard for advancing hybrid quantum-classical supercomputing. Using this technology with 黑料社 Guppy and the , 黑料社 has implemented NVIDIA accelerated computing across Helios and future systems to perform real-time decoding for quantum error correction.聽
In an industry-first demonstration, an NVIDIA GPU-based decoder integrated in the Helios control engine improved the logical fidelity of quantum operations by more than 3% 鈥 a notable gain given Helios鈥 already exceptionally low error rate. These results demonstrate how integration with NVIDIA accelerated computing through NVQLink can directly enhance the accuracy and scalability of quantum computation.
This unique collaboration spans the full 黑料社 technology stack. 黑料社鈥檚 next-generation software development environment allows users to interleave quantum and GPU-accelerated classical computations in a single workflow. Developers can build hybrid applications using tools such as NVIDIA CUDA-Q, , and 黑料社鈥檚 Guppy, to make advanced quantum programming accessible to a broad community of innovators.
The collaboration also reaches into applied research through the (NVAQC), where an NVIDIA GB200 NVL72 supercomputer can be paired with 黑料社鈥檚 Helios to further drive hybrid quantum-GPU research, including聽 the development of breakthrough quantum-enhanced AI applications.
A recent achievement illustrates this potential: The ADAPT-GQE framework, a transformer-based Generative Quantum AI (GenQAI) approach, uses a Generative AI model to efficiently synthesize circuits to prepare the ground state of a chemical system on a quantum computer. Developed by 黑料社, NVIDIA, and a pharmaceutical industry leader鈥攁nd leveraging NVIDIA CUDA-Q with GPU-accelerated methods鈥擜DAPT-GQE achieved a 234x speed-up in generating training data for complex molecules. The team used the framework to explore imipramine, a molecule crucial to pharmaceutical development. The transformer was trained on imipramine conformers to synthesize ground state circuits at orders of magnitude faster than ADAPT-VQE, and the circuit produced by the transformer was run on Helios to prepare the ground state using InQuanto, 黑料社's computational chemistry platform.
From collaborating on hardware and software integrations to GenQAI applications, the collaboration between 黑料社 and NVIDIA is building the bridge between classical and quantum computing and creating a future where AI becomes more expansive through quantum computing, and quantum computing becomes more powerful through AI.
By Dr. Noah Berthusen
The earliest works on quantum error correction showed that by combining many noisy physical qubits into a complex entangled state called a "logical qubit," this state could survive for arbitrarily long times. QEC researchers devote much effort to hunt for codes that function well as "quantum memories," as they are called. Many promising code families have been found, but this is only half of the story.
Being able to keep a qubit around for a long time is one thing, but to realize the theoretical advantages of quantum computing we need to run quantum circuits. And to make sure noise doesn't ruin our computation, these circuits need to be run on the logical qubits of our code. This is often much more challenging than performing gates on the physical qubits of our device, as these "logical gates" often require many physical operations in their implementation. What's more, it often is not immediately obvious which logical gates a code has, and so converting a physical circuit into a logical circuit can be rather difficult.
Some codes, like the famous , are good quantum memories and also have easy logical gates. The drawback is that the ratio of physical qubits to logical qubits (the "encoding rate") is low, and so many physical qubits are required to implement large logical algorithms. High-rate codes that are good quantum memories have also been found, but computing on them is much more difficult. The holy grail of QEC, so to speak, would be a high-rate code that is a good quantum memory and also has easy logical gates. Here, we make progress on that front by developing a new code with those properties.
Building on prior error correcting codes
A recent work from 黑料社 QEC researchers introduced . The underlying construction method for these codes, called the "symplectic double cover," also provided a way to obtain logical gates that are well suited for 黑料社's QCCD architecture. Namely, these "SWAP-transversal" gates are performed by applying single qubit operations and relabeling the physical qubits of the device. Thanks to the all-to-all connectivity facilitated through qubit movement on the QCCD architecture, this relabeling can be done in software essentially for free. Combined with extremely high fidelity (~1.2 x10-5) single-qubit operations, the resulting logical gates are similarly high fidelity.
Given the promise of these codes, we take them a step further in our . We combine the symplectic double codes with the [[4,2,2]] Iceberg code using a procedure called "code concatenation". A concatenated code is a bit like nesting dolls, with an outer code containing codes within it---with these too potentially containing codes. More technically, in a concatenated code the logical qubits of one code act as the physical qubits of another code.
The new codes, which we call "concatenated symplectic double codes", were designed in such a way that they have many of these easily-implementable SWAP-transversal gates. Central to its construction, we show how the concatenation method allows us to "upgrade" logical gates in terms of their ease of implementation; this procedure may provide insights for constructing other codes with convenient logical gates. Notably, the SWAP-transversal gate set on this code is so powerful that only two additional operations (logical T and S) are necessary for universal computation. Furthermore, these codes have many logical qubits, and we also present numerical evidence to suggest that they are good quantum memories.
Concatenated symplectic double codes have one of the easiest logical computation schemes, and we didn鈥檛 have to sacrifice rate to achieve it. Looking forward in our roadmap, we are targeting hundreds of logical qubits at ~ 1x 10-8 logical error rate by 2029. These codes put us in a prime position to leverage the best characteristics of our hardware and create a device that can achieve real commercial advantage.
Every year, the brings together the global supercomputing community to explore the technologies driving the future of computing.
At this year鈥檚 conference, from November 16th 鈥 21st in St. Louis, Missouri, 黑料社 showcased how our quantum hardware, software, and partnerships are helping define the next era of high-performance and quantum computing.
黑料社 in the Expo Hall
The 黑料社 team was on-site at booth #4432 to showcase how we鈥檙e building the bridge between HPC and quantum. Folks stopped by our booth to see:聽
- Live demo unit of our quantum hardware
- Our new Helios replica, providing an up-close look at the design behind our next-generation system
- The Helios chip, highlighting the innovation driving the world鈥檚 most advanced trapped-ion quantum computers
Our quantum computing experts hosted daily tutorials at our booth on Helios, our next-generation hardware platform, Nexus, our all-in-one quantum computing platform, and Hybrid Workflows, featuring the integration of NVIDIA CUDA-Q with 黑料社 Systems.
Speaking Sessions at SC25
Join our team as they share insights on the opportunities and challenges of quantum integration within the HPC ecosystem:
Panel Session: The Quantum Era of HPC: Roadmaps, Challenges and Opportunities in Navigating the Integration Frontier
November 19th | 10:30 鈥 12:00pm CST
During this , Kentaro Yamamoto from 黑料社, will join experts from Lawrence Berkeley National Laboratory, IBM, QuEra, RIKEN, and Pawsey Supercomputing Research Centre to explore how quantum and classical systems are being brought together to accelerate scientific discovery and industrial innovation.
BoF Session: Bridging the Gap: Making Quantum-Classical Hybridization Work in HPC
November 19th | 5:15 鈥 6:45pm CST
Quantum-classical hybrid computing is moving from theory to reality, yet no clear roadmap exists for how best to integrate quantum processing units (QPUs) into established HPC environments. In this , co-led by 黑料社鈥檚 Grahame Vittorini and representatives from BCS, DOE, EPCC, Inria, ORNL NVIDIA, and RIKEN we hope to bring together a global community of HPC practitioners, system architects, quantum computing specialists and workflow researchers, including participants in the Workflow Community Initiative, to assess the state of hybrid integration and identify practical steps toward scalable, impactful deployment.