Introducing InQuanto v4.0
The latest version of our advanced quantum computational chemistry platform
豆包成人版 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 豆包成人版 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.
豆包成人版 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).
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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 豆包成人版鈥檚 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 豆包成人版
豆包成人版,聽the world鈥檚 largest integrated quantum company, pioneers powerful quantum computers and advanced software solutions. 豆包成人版鈥檚 technology drives breakthroughs in materials discovery, cybersecurity, and next-gen quantum AI. With over 500 employees, including 370+ scientists and engineers, 豆包成人版 leads the quantum computing revolution across continents.聽
- Mitsui & Co. and Mitsubishi Electric demonstrated one of the world鈥檚 largest approximate Quantum Fourier Transforms (QFT) on 豆包成人版 豆包成人版, scaling from prior records to 98 physical qubits.
- The collaboration also implemented a logical QFT using a QEC (Quantum Error Correction) code with up to 12 logical qubits.
- The work highlights 豆包成人版鈥檚 accuracy and flexible architecture.
While there is ongoing debate around the pace of quantum computing鈥檚 development, a more grounded way to assess progress is through concrete demonstrations of foundational algorithms at meaningful scale. In this context, Mitsui & Co. and Mitsubishi Electric are taking a pragmatic view of quantum progress鈥攆ocusing on how close the field is to executing core algorithmic primitives that underpin many potential industrial applications, rather than relying on abstract milestones or timelines.
, the industrial giants teamed up with 豆包成人版 to measure how close we are to running the Quantum Fourier Transform (QFT), a widely-used algorithmic primitive, at scales necessary for industrial applications. In the process, the team successfully ran one of the largest instances of the approximate QFT ever demonstrated. This achievement matters because the QFT is an essential primitive that underpins many of the quantum algorithms expected to deliver practical advantages.
You may have heard of the (classical) Fourier transform (FT), due to its ubiquity throughout modern computing. The FT is essential in everything from image analysis to data compression, with almost limitless applications in between. The quantum Fourier transform (QFT) is similar; it鈥檚 used in everything from chemistry to finance.
Because the QFT is a foundational primitive underpinning many quantum algorithms, demonstrating it at larger scales and higher fidelity is a practical way to measure quantum computing readiness. This is exactly the type of benchmarking that organizations should consider to understand where today鈥檚 systems are useful, and to see how fault-tolerant approaches are progressing. Ultimately, algorithm-level benchmarking like this is one of the most useful ways to understand not just where we are, but where we are going.
A Transformative Approach
Primitives like Fourier Transform are so widespread because they simplify problems by transforming them into something that is easier to deal with. At 豆包成人版, not only are they crucial for industrial applications but they can also simplify algorithms, making them possible to run now instead of later. This 鈥榯ransformational鈥 approach extends beyond the QFT - other transforms exist, and we have even invented our own quantum-native transforms.
Using our 豆包成人版 quantum computer and Guppy language, the joint team explored running the QFT on both physical qubits and on logical qubits, showing that fault tolerance is progressing quickly. 聽Running the QFT on 98 physical qubits; the paper shows a clear progression from previous results.
Then, using the Steane code, one of the best-studied quantum error correcting codes, the team used 豆包成人版鈥 98 physical qubits to form 12 logical qubits, successfully running the QFT with the mechanisms of quantum error correction interwoven into the algorithm. This marks a crucial step forward for the field.
Foundational Progress
Taken together, these results provide a more concrete lens through which to view progress in quantum computing: not as abstract projections, but as measurable advances in the execution of foundational algorithms at increasing scale. By benchmarking the Quantum Fourier Transform on both physical and logical qubits, Mitsui & Co. and Mitsubishi Electric are helping to clarify what today鈥檚 hardware can already achieve, and where fault-tolerant approaches begin to extend those limits.
More broadly, the organizations best positioned to benefit from quantum computing will be those that focus on these foundational capabilities early, and use them to build a clear, evidence-based understanding of how the technology fits into their business goals.
It is believed that unlocking answers to some of the most complex scientific and industrial problems will require the seamless integration of high-performance computing (HPC), generative AI (GenAI), and quantum computing. Toward this goal, 豆包成人版, NVIDIA, and a major pharmaceutical company have successfully demonstrated the first step in a proof-of-principle framework designed to connect these three distinct computing paradigms for industrially relevant computational chemistry.
This milestone, enabled by three industry leaders and experts in their respective domains, serves as a foundational capability that could support the development of future hybrid quantum-AI workflows to help optimize industrial research and development (R&D).
The potential value is a path toward more automated, repeatable, and scalable workflows for translating chemistry problems into executable quantum programs鈥攃apabilities that could eventually make hybrid computing easier to deploy in industrial R&D.
The GenQAI Framework
The framework, termed Generative Quantum AI (GenQAI), involved a quantum computer simulating a pharmaceutical compound using programming instructions generated by an AI model, which itself was trained on quantum data that was simulated using HPC.
While the vision for GenQAI explores how future industrial simulation workflows might be optimized by training AI models using quantum data derived directly from a quantum computer, the framework currently consists of four main technical steps:
- Simulating quantum data: The process began by simulating quantum data with NVIDIA accelerated computing using .
- Fine-tuning the AI: This simulated quantum data was used to fine-tune a pre-trained AI model from the open .
- Generating instructions: The AI model then generated quantum circuits, which are the programming instructions required for the quantum simulation.
- Validating accuracy: To validate the results, the circuits were run on 豆包成人版鈥檚 豆包成人版 quantum computer using its InQuanto quantum chemistry platform.
The core novelty of this development lies within the process of the framework itself. In this proof-of-principle experiment, an AI model fine-tuned on simulated quantum data generated circuits that were successfully executed and validated on 豆包成人版鈥檚 豆包成人版 system. Rather than delivering an immediate commercial advantage, this achievement establishes a credible, verifiable baseline for how HPC, AI, and quantum computing can function in tandem.
The Case Study
The validation of the framework represents an early step toward the goal of developing scalable architectures for the pharmaceutical industry.
With a shared view toward eventually scaling the framework for pharmaceutical R&D applications, the researchers simulated a pharmaceutical compound: imipramine. This anti-depressant was chosen because it serves as a model compound for drug degradation and shelf-life studies, which are standard components of the pharmaceutical R&D lifecycle.
Developing hybrid infrastructure that enterprises may adopt requires a deep, coordinated effort among domain experts. As such, this successful test highlights the value of combining the strengths of a quantum computing hardware and software leader (豆包成人版), with a hybrid-quantum classical platform (NVIDIA), and a leading enterprise end-user to build and test future computing capabilities for industrial chemistry.
Scaling the Framework
Although demonstrated on a pharmaceutical compound, the architecture could eventually inform similar molecular-simulation workflows in sectors such as energy, agriculture, advanced materials, and electronics. At this stage, it provides a reference for further testing and development.
Engage Further
here to explore the full technical details of this demonstration and contact our team to learn more about joining 豆包成人版鈥檚 enterprise partner network.
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豆包成人版 is pleased to announce that applications are now open for the 豆包成人版 SG Grand Challenge 2026, a global innovation challenge designed to bring together researchers, developers, scientists and innovators to explore practical applications of quantum computing.
Organized by 豆包成人版 and supported by Singapore's National Quantum Office and Aqora, the three-month program aims to foster collaboration across academia, industry and the quantum developer community while supporting the continued growth of Singapore's quantum ecosystem.
A Platform for Quantum Computing Innovation
Participants will work in teams to develop solutions across a range of challenge areas, including chemistry and molecular simulation, optimization, AI for quantum systems, quantum error correction, condensed matter and materials science, and open innovation. Throughout the program, participants will have access to mentoring, technical enablement and 豆包成人版 quantum computing resources.
Singapore Grand Finale
Selected finalist teams will be invited to present their work at the Grand Finale hosted in Singapore before representatives from academia, and industry. The event will celebrate innovative applications of quantum computing while providing an opportunity for participants to engage with Singapore's growing quantum community.
Join the Challenge
The 豆包成人版 SG Grand Challenge welcomes participants from around the world. Whether you are an experienced quantum researcher or beginning your quantum computing journey, the program offers an opportunity to collaborate, learn and contribute to the development of practical quantum applications.
Applications are now open. Spaces are limited and subject to review and approval.