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Joonho Lee

Publications and source records attributed to Joonho Lee.

At least 37 records · Page 2Linked to original sources

Learning Fast, Tool aware Collision Avoidance for Collaborative Robots

Ensuring safe and efficient operation of collaborative robots in human environments is challenging, especially in dynamic settings where both obstacle motion and tasks change over time. Current robot controllers typically assume full visibility and fixed tools, which can lead to collisions or overly conservative behavior. In our work, we introduce a tool-aware collision avoidance system that adjusts in real time to different tool sizes and modes of tool-environment interaction. Using a learned perception model, our system filters out robot and tool components from the point cloud, reasons about occluded area, and predicts collision under partial observability. We then use a control policy trained via constrained reinforcement learning to produce smooth avoidance maneuvers in under 10 milliseconds. In simulated and real-world tests, our approach outperforms traditional approaches (APF, MPPI) in dynamic environments, while maintaining sub-millimeter accuracy. Moreover, our system operates with approximately 60% lower computational cost compared to a state-of-the-art GPU-based planner. Our approach provides modular, efficient, and effective collision avoidance for robots operating in dynamic environments. We integrate our method into a collaborative robot application and demonstrate its practical use for safe and responsive operation.

cs.RO↗

Regularized Perturbation Theory for Ab initio Solids

Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and assess three regularized second-order perturbation theories: $κ$-MP2, $σ$-MP2, and the size-consistent Brillouin-Wigner approach (BW-s2), across metals, semiconductors, molecular crystals, and rare gas solids. BW-s2 achieves high accuracy for cohesive energies, lattice constants, and bulk moduli in metals, semiconductors, and molecular crystals, rivaling or surpassing coupled-cluster with singles and doubles at lower cost. In rare gas solids, where MP2 already underbinds, $κ$-MP2 does not make the results much worse while BW-s2 struggles. These results illustrate both the potential and the limitations of regularized perturbation theory for efficient and accurate solid-state simulations. While broader testing is warranted, BW-s2($α$ = 2) appears particularly promising, with possible advantages over modern random-phase approximations and coupled-cluster theory.

cond-mat.mtrl-sci↗

On the Discretization Error of the Discrete Generalized Quantum Master Equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 2014, 112, 110401] can be considered a discrete-time formulation of the Nakajima-Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 2025, 21, 5037] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time \( t=0 \). This Communication presents a detailed analysis of the discretization structure of TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel \( K_N \), and the continuous-time NZ-QME kernel \( \mathcal{K}(NΔt) \). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as \( Δt \to 0 \). While TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri's work. The relative performance of various schemes for either computing accurate \( \mathcal{K}(NΔt) \) from exact dynamics, or obtaining accurate dynamics from exact \( \mathcal{K}(NΔt) \), warrants further investigation.

quant-ph↗

Assessing the risk of recurrence in early-stage breast cancer through H&E stained whole slide images

Accurate prediction of the likelihood of recurrence is important in the selection of postoperative treatment for patients with early-stage breast cancer. In this study, we investigated whether deep learning algorithms can predict patients' risk of recurrence by analyzing the pathology images of their cancer histology.We analyzed 125 hematoxylin and eosin-stained whole slide images (WSIs) from 125 patients across two institutions (National Cancer Center and Korea University Medical Center Guro Hospital) to predict breast cancer recurrence risk using deep learning. Sensitivity reached 0.857, 0.746, and 0.529 for low, intermediate, and high-risk categories, respectively, with specificity of 0.816, 0.803, and 0.972, and a Pearson correlation of 0.61 with histological grade. Class activation maps highlighted features like tubule formation and mitotic rate, suggesting a cost-effective approach to risk stratification, pending broader validation. These findings suggest that deep learning models trained exclusively on hematoxylin and eosin stained whole slide images can approximate genomic assay results, offering a cost-effective and scalable tool for breast cancer recurrence risk assessment. However, further validation using larger and more balanced datasets is needed to confirm the clinical applicability of our approach.

eess.IV↗

Walking through Hilbert Space with Quantum Computers

Computations of chemical systems' equilibrium properties and non-equilibrium dynamics have been suspected of being a "killer app" for quantum computers. This review highlights the recent advancements of quantum algorithms tackling complex sampling tasks in the key areas of computational chemistry: ground state, thermal state properties, and quantum dynamics calculations. We review a broad range of quantum algorithms, from hybrid quantum-classical to fully quantum, focusing on the traditional Monte Carlo family, including Markov chain Monte Carlo, variational Monte Carlo, projector Monte Carlo, path integral Monte Carlo, etc. We also cover other relevant techniques involving complex sampling tasks, such as quantum-selected configuration interaction, minimally entangled typical thermal states, entanglement forging, and Monte Carlo-flavored Lindbladian dynamics. We provide a comprehensive overview of these algorithms' classical and quantum counterparts, detailing their theoretical frameworks and discussing the potentials and challenges in achieving quantum computational advantages.

quant-ph↗

KPIs 2024 Challenge: Advancing Glomerular Segmentation from Patch- to Slide-Level

Chronic kidney disease (CKD) is a major global health issue, affecting over 10% of the population and causing significant mortality. While kidney biopsy remains the gold standard for CKD diagnosis and treatment, the lack of comprehensive benchmarks for kidney pathology segmentation hinders progress in the field. To address this, we organized the Kidney Pathology Image Segmentation (KPIs) Challenge, introducing a dataset that incorporates preclinical rodent models of CKD with over 10,000 annotated glomeruli from 60+ Periodic Acid Schiff (PAS)-stained whole slide images. The challenge includes two tasks, patch-level segmentation and whole slide image segmentation and detection, evaluated using the Dice Similarity Coefficient (DSC) and F1-score. By encouraging innovative segmentation methods that adapt to diverse CKD models and tissue conditions, the KPIs Challenge aims to advance kidney pathology analysis, establish new benchmarks, and enable precise, large-scale quantification for disease research and diagnosis.

cs.CV↗

Structure and dynamics of electron-phonon coupled systems using neural quantum states

In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and systematically learn the underlying physics of such problems through a variational Monte Carlo optimization of the energy with minimal incorporation of physical information even in highly challenging cases. We assess the ability of our approach across various lattice model examples featuring different types of couplings. The flexibility of our NQS formulation is demonstrated via application to ab initio models parametrized by density functional perturbation theory consisting of electron or hole bands coupled linearly to dispersive phonons. We compute accurate real-frequency spectral properties of electron-phonon systems via a novel formalism based on NQS. Our work establishes a general framework for exploring diverse ground state and dynamical phenomena arising in electron-phonon systems, including the non-perturbative interplay of correlated electronic and electron-phonon effects in systems ranging from simple lattice models to realistic models of materials parametrized by ab initio calculations.

cond-mat.str-el↗

Unbiasing Fermionic Auxiliary-Field Quantum Monte Carlo with Matrix Product State Trial Wavefunctions

In this work, we report, for the first time, an implementation of fermionic auxiliary-field quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions, dubbed MPS-AFQMC. Calculating overlaps between an MPS trial and arbitrary Slater determinants up to a multiplicative error, a crucial subroutine in MPS-AFQMC, is proven to be #P-hard. Nonetheless, we tested several promising heuristics in successfully improving fermionic phaseless AFQMC energies. We also proposed a way to evaluate local energy and force bias evaluations free of matrix product operators. This allows for larger basis set calculations without significant overhead. We showcase the utility of our approach on one- and two-dimensional hydrogen lattices, even when the MPS trial itself struggles to obtain high accuracy. Our work offers a new set of tools that can solve currently challenging electronic structure problems with future improvements.

physics.chem-ph↗

How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E$+$$σ$) dynamics

One key challenge in the study of nonadiabatic dynamics in open quantum systems is to balance computational efficiency and accuracy. Although Ehrenfest dynamics (ED) is computationally efficient and well-suited for large complex systems, ED often yields inaccurate results. To address these limitations, we improve the accuracy of the traditional ED by adding a random force (E$+$$σ$). In this work, the construction of random forces is considered in Markovian and non-Markovian scenarios, and we ensure the dynamics satisfy the detailed balance in both scenarios. By comparing our E$+$$σ$ with existing methods such as the electronic friction model and surface hopping, we furthermore validate its reliability. In addition, E$+$$σ$ model still retains the high efficiency of the ED and does not incur much additional computation. We believe that this method provides an alternative to accurately describe mixed quantum-classical dynamics in open quantum systems, particularly for large complex systems.

quant-ph↗

Learning-based legged locomotion; state of the art and future perspectives

Legged locomotion holds the premise of universal mobility, a critical capability for many real-world robotic applications. Both model-based and learning-based approaches have advanced the field of legged locomotion in the past three decades. In recent years, however, a number of factors have dramatically accelerated progress in learning-based methods, including the rise of deep learning, rapid progress in simulating robotic systems, and the availability of high-performance and affordable hardware. This article aims to give a brief history of the field, to summarize recent efforts in learning locomotion skills for quadrupeds, and to provide researchers new to the area with an understanding of the key issues involved. With the recent proliferation of humanoid robots, we further outline the rapid rise of analogous methods for bipedal locomotion. We conclude with a discussion of open problems as well as related societal impact.

cs.RO↗

Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity and new capabilities implemented in ipie. We highlight the ease of incorporating different trial and walker types and the seamless integration of ipie with external libraries. We enable distributed Hamiltonian simulations of large systems that otherwise would not fit on single CPU node or GPU card. This development enabled us to compute the interaction energy of a benzene dimer with 84 electrons and 1512 orbitals with multi-GPUs. Using CUDA and cupy for NVIDIA GPUs, ipie supports GPU-accelerated multi-slater determinant trial wavefunctions [arXiv:2406.08314] to enable efficient and highly accurate simulations of large-scale systems. This allows for near-exact ground state energies of multi-reference clusters, [Cu$_2$O$_2$]$^{2+}$ and [Fe$_2$S$_2$(SCH$_3$)$_4$]$^{2-}$. We also describe implementations of free projection AFQMC, finite temperature AFQMC, AFQMC for electron--phonon systems, and automatic differentiation in AFQMC for calculating physical properties. These advancements position ipie as a leading platform for AFQMC research in quantum chemistry, facilitating more complex and ambitious computational method development and their applications.

physics.chem-ph↗

Reply to "Comment on "Unified Framework for Open Quantum Dynamics with Memory""

We present our response to the commentary piece by Makri {\it et al.} [arXiv:2410.08239], which raises critiques of our work [Nat. Commun. 15, 8087 (2024)]. In our paper, we considered various settings of open-quantum system dynamics, including non-commuting, non-diagonalizable system-bath coupling, and bosonic/spin/fermionic baths. For these, we showed a direct and explicit relationship between the discrete-time memory kernel ($\mathcal K$) of the generalized quantum master equation (GQME) and the discrete-time influence functions ($I$) of the path integrals. As an application of this, we showed one can construct $\mathcal K$ without projection-free dynamics inputs that conventional methods require, and we also presented a quantum sensing protocol that characterizes the bath spectral density from reduced system dynamics. As the Comment focused on the relationship between ($\mathcal K$) and $I$ in one specific setup (i.e., commuting, diagonalizable system-bath coupling with a bosonic bath), we focus on that aspect in this response. In summary, we could not find a set of equations that explicitly connect $I$ and $\mathcal K$ from Makri's 2020 paper [J. Chem. Theory Comput. 16, 4038 (2020)]. Furthermore, while our analysis is specific to the choice of discretization of path-integral and GQME, we have not found issues with the GQME discretization employed. As per critiques on citations, in our paper, we note that we had acknowledged Makri's driven SMatPI work and Wang and Cai's tree-based SMatPI work for the number of Dyck paths needed for the computation of the memory kernel.

quant-ph↗

Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials

This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first quantized simulation that accurately includes pseudopotentials. We focus on the Goedecker-Tetter-Hutter (GTH) pseudopotential, which is among the most accurate and widely used norm-conserving pseudopotentials enabling the removal of core electrons from the simulation. The resultant screened nuclear potential regularizes cusps in the electronic wavefunction so that orders of magnitude fewer plane waves are required for a chemically accurate basis. Despite the complicated form of the GTH pseudopotential, we are able to block encode the associated operator without significantly increasing the overall cost of quantum simulation. This is surprising since simulating the nuclear potential is much simpler without pseudopotentials, yet is still the bottleneck. We also generalize prior methods to enable the simulation of materials with non-cubic unit cells, which requires nontrivial modifications. Finally, we combine these techniques to estimate the block-encoding costs for commercially relevant instances of heterogeneous catalysis (e.g. carbon monoxide adsorption on transition metals) and compare to the quantum resources needed to simulate materials in second quantization. We conclude that for computational cells with many particles, first quantization often requires meaningfully less spacetime volume.

quant-ph↗

Unified Framework for Open Quantum Dynamics with Memory

Studies of the dynamics of a quantum system coupled to baths are typically performed by utilizing the Nakajima-Zwanzig memory kernel (${\mathcal{K}}$) or the influence functions ($\mathbf{I}$), especially when the dynamics exhibit memory effects (i.e., non-Markovian). Despite their significance, the formal connection between the memory kernel and the influence functions has not been explicitly made. We reveal their relation by inspecting the system propagator for a broad class of problems where an $N$-level system is linearly coupled to Gaussian baths (bosonic, fermionic, and spin.) With this connection, we also show how approximate path integral methods can be understood in terms of approximate memory kernels. For a certain class of open quantum system problems, we devised a non-perturbative, diagrammatic approach to construct ${\mathcal{K}}$ from $\mathbf{I}$ for (driven) systems interacting with Gaussian baths without the use of any projection-free dynamics inputs required by standard approaches. Lastly, we demonstrate a Hamiltonian learning procedure to extract the bath spectral density from a set of reduced system trajectories obtained experimentally or by numerically exact methods, opening new avenues in quantum sensing and engineering. The insights we provide in this work will significantly advance the understanding of non-Markovian dynamics, and they will be an important stepping stone for theoretical and experimental developments in this area.

quant-ph↗

Rethinking Robustness Assessment: Adversarial Attacks on Learning-based Quadrupedal Locomotion Controllers

Legged locomotion has recently achieved remarkable success with the progress of machine learning techniques, especially deep reinforcement learning (RL). Controllers employing neural networks have demonstrated empirical and qualitative robustness against real-world uncertainties, including sensor noise and external perturbations. However, formally investigating the vulnerabilities of these locomotion controllers remains a challenge. This difficulty arises from the requirement to pinpoint vulnerabilities across a long-tailed distribution within a high-dimensional, temporally sequential space. As a first step towards quantitative verification, we propose a computational method that leverages sequential adversarial attacks to identify weaknesses in learned locomotion controllers. Our research demonstrates that, even state-of-the-art robust controllers can fail significantly under well-designed, low-magnitude adversarial sequence. Through experiments in simulation and on the real robot, we validate our approach's effectiveness, and we illustrate how the results it generates can be used to robustify the original policy and offer valuable insights into the safety of these black-box policies. Project page: https://fanshi14.github.io/me/rss24.html

cs.RO↗

Ab Initio Polaron Wave Functions

In this work we demonstrate that accurate ground state wave functions may be constructed for polarons in a fully ab initio setting across the wide range of couplings associated with both the large and small polaron limits. We present a single general unitary transformation approach which encompasses an ab initio version of the Lee-Low-Pines theory at weak coupling and the coherent state Landau-Pekar framework at strong coupling while interpolating between these limits in general cases. We show that perturbation theory around these limits may be performed in a facile manner to assess the accuracy of the approach, as well as provide an independent route to the ab initio properties of polarons. We test these ideas on the case of LiF, where the electron-polaron is expected to be large and relatively weakly coupled, while the hole-polaron is expected to be a strongly coupled small polaron.

cond-mat.str-el↗

Learning Robust Autonomous Navigation and Locomotion for Wheeled-Legged Robots

Autonomous wheeled-legged robots have the potential to transform logistics systems, improving operational efficiency and adaptability in urban environments. Navigating urban environments, however, poses unique challenges for robots, necessitating innovative solutions for locomotion and navigation. These challenges include the need for adaptive locomotion across varied terrains and the ability to navigate efficiently around complex dynamic obstacles. This work introduces a fully integrated system comprising adaptive locomotion control, mobility-aware local navigation planning, and large-scale path planning within the city. Using model-free reinforcement learning (RL) techniques and privileged learning, we develop a versatile locomotion controller. This controller achieves efficient and robust locomotion over various rough terrains, facilitated by smooth transitions between walking and driving modes. It is tightly integrated with a learned navigation controller through a hierarchical RL framework, enabling effective navigation through challenging terrain and various obstacles at high speed. Our controllers are integrated into a large-scale urban navigation system and validated by autonomous, kilometer-scale navigation missions conducted in Zurich, Switzerland, and Seville, Spain. These missions demonstrate the system's robustness and adaptability, underscoring the importance of integrated control systems in achieving seamless navigation in complex environments. Our findings support the feasibility of wheeled-legged robots and hierarchical RL for autonomous navigation, with implications for last-mile delivery and beyond.

cs.RO↗

Condensed-Phase Quantum Chemistry

Molecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in extending these capabilities to condensed-phase problems, we summarize basic knowledge of condensed-phase quantum chemistry for ones with experience in molecular quantum chemistry. We highlight recent efforts in this direction, including solving the electron repulsion integrals bottleneck and implementing hybrid density functional theory and wavefunction methods, and lattice dynamics for periodic systems within atom-centered basis sets. Many computational techniques presented here are inspired by the extensive method developments rooted in quantum chemistry. In this Focus Article, we selectively focus on the computational techniques rooted in molecular quantum chemistry, emphasize some challenges, and point out open questions. We hope our perspectives will encourage researchers to pursue this exciting and promising research avenue.

physics.chem-ph↗