arXiv subjects

Jianfeng Lu

Publications and source records attributed to Jianfeng Lu.

At least 109 records · Page 6Linked to original sources

arXiv2023

Asymptotic analysis for Bloch electrons with Weyl nodes

In this paper, we study the semiclassical behavior of Bloch electrons in the presence of Weyl nodes, which are singular points in the band structure of certain materials. We carry out asymptotic analysis and present a rigorous derivation of the semiclassical asymptotic expansion of the current of Bloch electrons with the presence of Weyl nodes. The analysis shows that the current contains two parts, one independent of the Weyl nodes and the other a contribution from the singular points. This work provides a theoretical foundation towards a rigorous justification of recent scientific discoveries in Weyl semimetals. The main innovation of this paper is a new strategy to deal with the singular points with quantitative estimates, which may have broader applications in multiscale models with singularities.

math.AP↗

arXiv2023

Improving the Accuracy of Variational Quantum Eigensolvers With Fewer Qubits Using Orbital Optimization

Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as the Variational Quantum Eigensolver (VQE) have been limited to small molecules using minimal basis sets for this reason. In this work we propose incorporating an orbital optimization scheme into quantum eigensolvers wherein a parameterized partial unitary transformation is applied to the basis functions set in order to reduce the number of qubits required for a given problem. The optimal transformation is found by minimizing the ground state energy with respect to this partial unitary matrix. Through numerical simulations of small molecules up to 16 spin orbitals, we demonstrate that this method has the ability to greatly extend the capabilities of near-term quantum computers with regard to the electronic structure problem. We find that VQE paired with orbital optimization consistently achieves lower ground state energies than traditional VQE when using the same number of qubits and even frequently achieves lower ground state energies than VQE methods using more qubits.

physics.chem-ph↗

arXiv2023

Vector-wise Joint Diagonalization of Almost Commuting Matrices

This work aims to numerically construct exactly commuting matrices close to given almost commuting ones, which is equivalent to the joint approximate diagonalization problem. We first prove that almost commuting matrices generically have approximate common eigenvectors that are almost orthogonal to each other. Based on this key observation, we propose a fast and robust vector-wise joint diagonalization (VJD) algorithm, which constructs the orthogonal similarity transform by sequentially finding these approximate common eigenvectors. In doing so, we consider sub-optimization problems over the unit sphere, for which we present a Riemannian quasi-Newton method with rigorous convergence analysis. We also discuss the numerical stability of the proposed VJD algorithm. Numerical examples with applications in independent component analysis are provided to reveal the relation with Huaxin Lin's theorem and to demonstrate that our method compares favorably with the state-of-the-art Jacobi-type joint diagonalization algorithm.

math.NA↗

arXiv2023

Solution for SMART-101 Challenge of ICCV Multi-modal Algorithmic Reasoning Task 2023

In this paper, we present our solution to a Multi-modal Algorithmic Reasoning Task: SMART-101 Challenge. Different from the traditional visual question-answering datasets, this challenge evaluates the abstraction, deduction, and generalization abilities of neural networks in solving visuolinguistic puzzles designed specifically for children in the 6-8 age group. We employed a divide-and-conquer approach. At the data level, inspired by the challenge paper, we categorized the whole questions into eight types and utilized the llama-2-chat model to directly generate the type for each question in a zero-shot manner. Additionally, we trained a yolov7 model on the icon45 dataset for object detection and combined it with the OCR method to recognize and locate objects and text within the images. At the model level, we utilized the BLIP-2 model and added eight adapters to the image encoder VIT-G to adaptively extract visual features for different question types. We fed the pre-constructed question templates as input and generated answers using the flan-t5-xxl decoder. Under the puzzle splits configuration, we achieved an accuracy score of 26.5 on the validation set and 24.30 on the private test set.

cs.CV↗

arXiv2023

Diffusion Methods for Generating Transition Paths

In this work, we seek to simulate rare transitions between metastable states using score-based generative models. An efficient method for generating high-quality transition paths is valuable for the study of molecular systems since data is often difficult to obtain. We develop two novel methods for path generation in this paper: a chain-based approach and a midpoint-based approach. The first biases the original dynamics to facilitate transitions, while the second mirrors splitting techniques and breaks down the original transition into smaller transitions. Numerical results of generated transition paths for the Müller potential and for Alanine dipeptide demonstrate the effectiveness of these approaches in both the data-rich and data-scarce regimes.

physics.comp-ph↗

arXiv2023

NICE: CVPR 2023 Challenge on Zero-shot Image Captioning

In this report, we introduce NICE (New frontiers for zero-shot Image Captioning Evaluation) project and share the results and outcomes of 2023 challenge. This project is designed to challenge the computer vision community to develop robust image captioning models that advance the state-of-the-art both in terms of accuracy and fairness. Through the challenge, the image captioning models were tested using a new evaluation dataset that includes a large variety of visual concepts from many domains. There was no specific training data provided for the challenge, and therefore the challenge entries were required to adapt to new types of image descriptions that had not been seen during training. This report includes information on the newly proposed NICE dataset, evaluation methods, challenge results, and technical details of top-ranking entries. We expect that the outcomes of the challenge will contribute to the improvement of AI models on various vision-language tasks.

cs.CV↗

arXiv2023

Thermodynamic Limits of Electronic Systems

We review thermodynamic limits and scaling limits of electronic structure models for condensed matter. We discuss several mathematical ways to implement these limits in three models of increasing chemical complexity and mathematical difficulty: (1) Thomas-Fermi like models; (2) Hartree-Fock like models; and (3) Kohn-Sham density functional theory models.

math-ph↗

arXiv2023

Riemannian Langevin Monte Carlo schemes for sampling PSD matrices with fixed rank

This paper introduces two explicit schemes to sample matrices from Gibbs distributions on $\mathcal S^{n,p}_+$, the manifold of real positive semi-definite (PSD) matrices of size $n\times n$ and rank $p$. Given an energy function $\mathcal E:\mathcal S^{n,p}_+\to \mathbb{R}$ and certain Riemannian metrics $g$ on $\mathcal S^{n,p}_+$, these schemes rely on an Euler-Maruyama discretization of the Riemannian Langevin equation (RLE) with Brownian motion on the manifold. We present numerical schemes for RLE under two fundamental metrics on $\mathcal S^{n,p}_+$: (a) the metric obtained from the embedding of $\mathcal S^{n,p}_+ \subset \mathbb{R}^{n\times n} $; and (b) the Bures-Wasserstein metric corresponding to quotient geometry. We also provide examples of energy functions with explicit Gibbs distributions that allow numerical validation of these schemes.

math.NA↗

arXiv2023

Coordinate Descent Full Configuration Interaction for Excited States

An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a multicolumn version, for low-lying excited states computation. The optimization problem is addressed via a tailored coordinate descent method. In each iteration, a determinant is selected based on an approximated gradient, and coefficients of all states associated with the selected determinant are updated. A deterministic compression is applied to limit memory usage. We test xCDFCI applied to H2O and N2 molecules under the cc-pVDZ basis set. For both systems, five low-lying excited states in the same symmetry sector are calculated together with the ground state. xCDFCI also produces accurate binding curves of carbon dimer in the cc-pVDZ basis with chemical accuracy, where the ground state and four excited states in the same symmetry sector are benchmarked.

physics.chem-ph↗

arXiv2023

On explicit $L^2$-convergence rate estimate for underdamped Langevin dynamics

We provide a refined explicit estimate of exponential decay rate of underdamped Langevin dynamics in $L^2$ distance, based on a framework developed in [1]. To achieve this, we first prove a Poincaré-type inequality with Gibbs measure in space and Gaussian measure in momentum. Our estimate provides a more explicit and simpler expression of decay rate; moreover, when the potential is convex with Poincaré constant $m \ll 1$, our estimate shows the decay rate of $O(\sqrt{m})$ after optimizing the choice of friction coefficient, which is much faster than $m$ for the overdamped Langevi dynamics.

math.AP↗

arXiv2023

Reliable Synthesis of Large-Area Monolayer WS2 Single Crystals, Films, and Heterostructures with Extraordinary Photoluminescence Induced by Water Intercalation

Two-dimensional (2D) transition metal dichalcogenides (TMDs) hold great potential for future low-energy optoelectronics owing to their unique electronic, optical, and mechanical properties. Chemical vapor deposition (CVD) is the technique widely used for the synthesis of large-area TMDs. However, due to high sensitivity to the growth environment, reliable synthesis of monolayer TMDs via CVD remains challenging. Here we develop a controllable CVD process for large-area synthesis of monolayer WS2 crystals, films, and in-plane graphene-WS2 heterostructures by cleaning the reaction tube with hydrochloric acid, sulfuric acid and aqua regia. The concise cleaning process can remove the residual contaminates attached to the CVD reaction tube and crucibles, reducing the nucleation density but enhancing the diffusion length of WS2 species. The photoluminescence (PL) mappings of a WS2 single crystal and film reveal that the extraordinary PL around the edges of a triangular single crystal is induced by ambient water intercalation at the WS2-sapphire interface. The extraordinary PL can be controlled by the choice of substrates with different wettabilities.

cond-mat.mtrl-sci↗

arXiv2023

Interpolation between modified logarithmic Sobolev and Poincare inequalities for quantum Markovian dynamics

We define the quantum $p$-divergences and introduce Beckner's inequalities for primitive quantum Markov semigroups on a finite-dimensional matrix algebra satisfying the detailed balance condition. Such inequalities quantify the convergence rate of the quantum dynamics in the noncommutative $L_p$-norm. We obtain a number of implications between Beckner's inequalities and other quantum functional inequalities, as well as the hypercontractivity. In particular, we show that the quantum Beckner's inequalities interpolate between the Sobolev-type inequalities and the Poincaré inequality in a sharp way. We provide a uniform lower bound for the Beckner constant $α_p$ in terms of the spectral gap and establish the stability of $α_p$ with respect to the invariant state. As applications, we compute the Beckner constant for the depolarizing semigroup and discuss the mixing time. For symmetric quantum Markov semigroups, we derive the moment estimate, which further implies a concentration inequality. We introduce a new class of quantum transport distances $W_{2,p}$ interpolating the quantum 2-Wasserstein distance by Carlen and Maas [J. Funct. Anal. 273(5), 1810-1869 (2017)] and a noncommutative $\dot{H}^{-1}$ Sobolev distance. We show that the quantum Markov semigroup with $σ$-GNS detailed balance is the gradient flow of a quantum $p$-divergence with respect to the metric $W_{2,p}$. We prove that the set of quantum states equipped with $W_{2,p}$ is a complete geodesic space. We then consider the associated entropic Ricci curvature lower bound via the geodesic convexity of $p$-divergence, and obtain an HWI-type interpolation inequality. This enables us to prove that the positive Ricci curvature implies the quantum Beckner's inequality, from which a transport cost and Poincaré inequalities can follow.

math.OA↗

arXiv2023

On Enhancing Expressive Power via Compositions of Single Fixed-Size ReLU Network

This paper explores the expressive power of deep neural networks through the framework of function compositions. We demonstrate that the repeated compositions of a single fixed-size ReLU network exhibit surprising expressive power, despite the limited expressive capabilities of the individual network itself. Specifically, we prove by construction that $\mathcal{L}_2\circ \boldsymbol{g}^{\circ r}\circ \boldsymbol{\mathcal{L}}_1$ can approximate $1$-Lipschitz continuous functions on $[0,1]^d$ with an error $\mathcal{O}(r^{-1/d})$, where $\boldsymbol{g}$ is realized by a fixed-size ReLU network, $\boldsymbol{\mathcal{L}}_1$ and $\mathcal{L}_2$ are two affine linear maps matching the dimensions, and $\boldsymbol{g}^{\circ r}$ denotes the $r$-times composition of $\boldsymbol{g}$. Furthermore, we extend such a result to generic continuous functions on $[0,1]^d$ with the approximation error characterized by the modulus of continuity. Our results reveal that a continuous-depth network generated via a dynamical system has immense approximation power even if its dynamics function is time-independent and realized by a fixed-size ReLU network.

cs.LG↗

arXiv2023

Quantum variational embedding for ground-state energy problems: sum of squares and cluster selection

We introduce a sum-of-squares SDP hierarchy approximating the ground-state energy from below for quantum many-body problems, with a natural quantum embedding interpretation. We establish the connections between our approach and other variational methods for lower bounds, including the variational embedding, the RDM method in quantum chemistry, and the Anderson bounds. Additionally, inspired by the quantum information theory, we propose efficient strategies for optimizing cluster selection to tighten SDP relaxations while staying within a computational budget. Numerical experiments are presented to demonstrate the effectiveness of our strategy. As a byproduct of our investigation, we find that quantum entanglement has the potential to capture the underlying graph of the many-body Hamiltonian.

quant-ph↗

arXiv2023

On Representing Linear Programs by Graph Neural Networks

Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model for optimization problems whose variables and constraints are permutation--invariant, for example, the linear program (LP). While the literature has reported encouraging numerical results, this paper establishes the theoretical foundation of applying GNNs to solving LPs. Given any size limit of LPs, we construct a GNN that maps different LPs to different outputs. We show that properly built GNNs can reliably predict feasibility, boundedness, and an optimal solution for each LP in a broad class. Our proofs are based upon the recently--discovered connections between the Weisfeiler--Lehman isomorphism test and the GNN. To validate our results, we train a simple GNN and present its accuracy in mapping LPs to their feasibilities and solutions.

cs.LG↗

arXiv2023

On Representing Mixed-Integer Linear Programs by Graph Neural Networks

While Mixed-integer linear programming (MILP) is NP-hard in general, practical MILP has received roughly 100--fold speedup in the past twenty years. Still, many classes of MILPs quickly become unsolvable as their sizes increase, motivating researchers to seek new acceleration techniques for MILPs. With deep learning, they have obtained strong empirical results, and many results were obtained by applying graph neural networks (GNNs) to making decisions in various stages of MILP solution processes. This work discovers a fundamental limitation: there exist feasible and infeasible MILPs that all GNNs will, however, treat equally, indicating GNN's lacking power to express general MILPs. Then, we show that, by restricting the MILPs to unfoldable ones or by adding random features, there exist GNNs that can reliably predict MILP feasibility, optimal objective values, and optimal solutions up to prescribed precision. We conducted small-scale numerical experiments to validate our theoretical findings.

cs.LG↗

arXiv2023

The probability flow ODE is provably fast

We provide the first polynomial-time convergence guarantees for the probability flow ODE implementation (together with a corrector step) of score-based generative modeling. Our analysis is carried out in the wake of recent results obtaining such guarantees for the SDE-based implementation (i.e., denoising diffusion probabilistic modeling or DDPM), but requires the development of novel techniques for studying deterministic dynamics without contractivity. Through the use of a specially chosen corrector step based on the underdamped Langevin diffusion, we obtain better dimension dependence than prior works on DDPM ($O(\sqrt{d})$ vs. $O(d)$, assuming smoothness of the data distribution), highlighting potential advantages of the ODE framework.

cs.LG↗

arXiv2023

Convergence for score-based generative modeling with polynomial complexity

Score-based generative modeling (SGM) is a highly successful approach for learning a probability distribution from data and generating further samples. We prove the first polynomial convergence guarantees for the core mechanic behind SGM: drawing samples from a probability density $p$ given a score estimate (an estimate of $\nabla \ln p$) that is accurate in $L^2(p)$. Compared to previous works, we do not incur error that grows exponentially in time or that suffers from a curse of dimensionality. Our guarantee works for any smooth distribution and depends polynomially on its log-Sobolev constant. Using our guarantee, we give a theoretical analysis of score-based generative modeling, which transforms white-noise input into samples from a learned data distribution given score estimates at different noise scales. Our analysis gives theoretical grounding to the observation that an annealed procedure is required in practice to generate good samples, as our proof depends essentially on using annealing to obtain a warm start at each step. Moreover, we show that a predictor-corrector algorithm gives better convergence than using either portion alone.

cs.LG↗