Kouhei Nakaji

Masahiro Kobayashi, Kouhei Nakaji, Naoki Yamamoto

The ultimate goal in machine learning is to construct a model function that has a generalization capability for unseen dataset, based on given training dataset. If the model function has too much expressibility power, then it may overfit to the training data and as a result lose the generalization capability. To avoid such overfitting issue, several techniques have been developed in the classical machine learning regime, and the dropout is one such effective method. This paper proposes a straightforward analogue of this technique in the quantum machine learning regime, the entangling dropout, meaning that some entangling gates in a given parametrized quantum circuit are randomly removed during the training process to reduce the expressibility of the circuit. Some simple case studies are given to show that this technique actually suppresses the overfitting.

Naixu Guo, Zhan Yu, Matthew Choi et al.

Powerful generative artificial intelligence from large language models (LLMs) harnesses extensive computational resources for inference. In this work, we investigate the transformer architecture, a key component of these models, under the lens of fault-tolerant quantum computing. We develop quantum subroutines to construct the building blocks in the transformer, including the self-attention, residual connection with layer normalization, and feed-forward network. As an important subroutine, we show how to efficiently implement the Hadamard product and element-wise functions of matrices on quantum computers. Our algorithm prepares an amplitude encoding of the transformer output, which can be measured for prediction or use in the next layer. We find that the matrix norm of the input sequence plays a dominant role in the quantum complexity. With numerical experiments on open-source LLMs, including for bio-informatics applications, we demonstrate the potential of a quantum speedup for transformer inference in practical regimes.

Luca Thiede, Abdulrahman Aldossary, Andreas Burger et al.

Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for achieving accuracy beyond DFT and for predicting properties that closely align with experiment. It is known as the ''gold standard'' of quantum chemistry. Unfortunately, the high computational cost of CC limits its widespread applicability. In this work, we present the Molecular Orbital Learning (MōLe) architecture, an equivariant machine learning model that directly predicts CC's core mathematical objects, the excitation amplitudes, from the mean-field Hartree-Fock molecular orbitals as inputs. We test various aspects of our model and demonstrate its remarkable data efficiency and out-of-distribution generalization to larger molecules and off-equilibrium geometries, despite being trained only on small equilibrium geometries. Finally, we also examine its ability to reduce the number of cycles required to converge CC calculations. MōLe can set the foundations for high-accuracy wavefunction-based ML architectures to accelerate molecular design and complement force-field approaches.

Shunya Minami, Kouhei Nakaji, Yohichi Suzuki et al.

Quantum computing is entering a transformative phase with the emergence of logical quantum processors, which hold the potential to tackle complex problems beyond classical capabilities. While significant progress has been made, applying quantum algorithms to real-world problems remains challenging. Hybrid quantum-classical techniques have been explored to bridge this gap, but they often face limitations in expressiveness, trainability, or scalability. In this work, we introduce conditional Generative Quantum Eigensolver (conditional-GQE), a context-aware quantum circuit generator powered by an encoder-decoder Transformer. Focusing on combinatorial optimization, we train our generator for solving problems with up to 10 qubits, exhibiting nearly perfect performance on new problems. By leveraging the high expressiveness and flexibility of classical generative models, along with an efficient preference-based training scheme, conditional-GQE provides a generalizable and scalable framework for quantum circuit generation. Our approach advances hybrid quantum-classical computing and contributes to accelerate the transition toward fault-tolerant quantum computing.