{mayi_des}
We present a new nonlinear variational framework for simultaneously computing ground and excited states of quantum systems. Our approach is based on approximating wavefunctions in the linear span of basis functions that are augmented and optimized \emph{via} composition with normalizing flows. The accuracy and efficiency of our approach are demonstrated in the calculations of a large number of vibrational states of the triatomic H$_2$S molecule as well as ground and several excited electronic states of prototypical one-electron systems including the hydrogen atom, the molecular hydrogen ion, and a carbon atom in a single-active-electron approximation. The results demonstrate significant improvements in the accuracy of energy predictions and accelerated basis-set convergence even when using normalizing flows with a small number of parameters. The present approach can be also seen as the optimization of a set of intrinsic coordinates that best capture the underlying physics within the given basis set.
Optimum distance flag codes (ODFCs), as special flag codes, have received a lot of attention due to its application in random network coding. In 2021, Alonso-Gonz\'{a}lez et al. constructed optimal $(n,\mathcal{A})$-ODFC for $\mathcal {A}\subseteq \{1,2,\ldots,k,n-k,\ldots,n-1\}$ with $k\in \mathcal A$ and $k|n$. In this paper, we introduce a new construction of $(n,\mathcal A)_q$-ODFCs by maximum rank-metric codes. It is proved that there is an $(n,\mathcal{A})$-ODFC of size $\frac{q^n-q^{k+r}}{q^k-1}+1$ for any $\mathcal{A}\subseteq\{1,2,\ldots,k,n-k,\ldots,n-1\}$ with $\mathcal A\cap \{k,n-k\}\neq\emptyset$, where $r\equiv n\pmod k$ and $0\leq r<k$. Furthermore, when $k>\frac{q^r-1}{q-1}$, this $(n,\mathcal A)_q$-ODFC is optimal. Specially, when $r=0$, Alonso-Gonz\'{a}lez et al.'s result is also obtained.
The Conformer has become the most popular encoder model for automatic speech recognition (ASR). It adds convolution modules to a transformer to learn both local and global dependencies. In this work we describe a faster, more memory-efficient, and better-performing transformer, called Zipformer. Modeling changes include: 1) a U-Net-like encoder structure where middle stacks operate at lower frame rates; 2) reorganized block structure with more modules, within which we re-use attention weights for efficiency; 3) a modified form of LayerNorm called BiasNorm allows us to retain some length information; 4) new activation functions SwooshR and SwooshL work better than Swish. We also propose a new optimizer, called ScaledAdam, which scales the update by each tensor's current scale to keep the relative change about the same, and also explictly learns the parameter scale. It achieves faster convergence and better performance than Adam. Extensive experiments on LibriSpeech, Aishell-1, and WenetSpeech datasets demonstrate the effectiveness of our proposed Zipformer over other state-of-the-art ASR models. Our code is publicly available at //github.com/k2-fsa/icefall.
Knowledge representation (KR) is vital in designing symbolic notations to represent real-world facts and facilitate automated decision-making tasks. Knowledge graphs (KGs) have emerged so far as a popular form of KR, offering a contextual and human-like representation of knowledge. In international economics, KGs have proven valuable in capturing complex interactions between commodities, companies, and countries. By putting the gravity model, which is a common economic framework, into the process of building KGs, important factors that affect trade relationships can be taken into account, making it possible to predict international trade patterns. This paper proposes an approach that leverages Knowledge Graph embeddings for modeling international trade, focusing on link prediction using embeddings. Thus, valuable insights are offered to policymakers, businesses, and economists, enabling them to anticipate the effects of changes in the international trade system. Moreover, the integration of traditional machine learning methods with KG embeddings, such as decision trees and graph neural networks are also explored. The research findings demonstrate the potential for improving prediction accuracy and provide insights into embedding explainability in knowledge representation. The paper also presents a comprehensive analysis of the influence of embedding methods on other intelligent algorithms.
We consider two classes of natural stochastic processes on finite unlabeled graphs. These are Euclidean stochastic optimization algorithms on the adjacency matrix of weighted graphs and a modified version of the Metropolis MCMC algorithm on stochastic block models over unweighted graphs. In both cases we show that, as the size of the graph goes to infinity, the random trajectories of the stochastic processes converge to deterministic curves on the space of measure-valued graphons. Measure-valued graphons, introduced by Lov\'{a}sz and Szegedy in \cite{lovasz2010decorated}, are a refinement of the concept of graphons that can distinguish between two infinite exchangeable arrays that give rise to the same graphon limit. We introduce new metrics on this space which provide us with a natural notion of convergence for our limit theorems. This notion is equivalent to the convergence of infinite-exchangeable arrays. Under suitable assumptions and a specified time-scaling, the Metropolis chain admits a diffusion limit as the number of vertices go to infinity. We then demonstrate that, in an appropriately formulated zero-noise limit, the stochastic process of adjacency matrices of this diffusion converges to a deterministic gradient flow curve on the space of graphons introduced in\cite{Oh2023}. A novel feature of this approach is that it provides a precise exponential convergence rate for the Metropolis chain in a certain limiting regime. The connection between a natural Metropolis chain commonly used in exponential random graph models and gradient flows on graphons, to the best of our knowledge, is new in the literature as well.
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and temperature at which to conduct simulations, and based on the collected data predicts the melting point along with the uncertainty, which can be systematically improved with more data. We demonstrate how incorporating physical models of the solid-liquid coexistence evolution enhances the algorithm's accuracy and enables optimal decision-making to effectively reduce predictive uncertainty. To validate our approach, we compare the results of 20 melting point calculations from the literature to the results of our calculations, all conducted with same interatomic potentials. Remarkably, we observe significant deviations in about one-third of the cases, underscoring the need for accurate and reliable algorithms for materials property calculations.
Spectral independence is a recently-developed framework for obtaining sharp bounds on the convergence time of the classical Glauber dynamics. This new framework has yielded optimal $O(n \log n)$ sampling algorithms on bounded-degree graphs for a large class of problems throughout the so-called uniqueness regime, including, for example, the problems of sampling independent sets, matchings, and Ising-model configurations. Our main contribution is to relax the bounded-degree assumption that has so far been important in establishing and applying spectral independence. Previous methods for avoiding degree bounds rely on using $L^p$-norms to analyse contraction on graphs with bounded connective constant (Sinclair, Srivastava, Yin; FOCS'13). The non-linearity of $L^p$-norms is an obstacle to applying these results to bound spectral independence. Our solution is to capture the $L^p$-analysis recursively by amortising over the subtrees of the recurrence used to analyse contraction. Our method generalises previous analyses that applied only to bounded-degree graphs. As a main application of our techniques, we consider the random graph $G(n,d/n)$, where the previously known algorithms run in time $n^{O(\log d)}$ or applied only to large $d$. We refine these algorithmic bounds significantly, and develop fast $n^{1+o(1)}$ algorithms based on Glauber dynamics that apply to all $d$, throughout the uniqueness regime.
The scalar auxiliary variable (SAV)-type methods are very popular techniques for solving various nonlinear dissipative systems. Compared to the semi-implicit method, the baseline SAV method can keep a modified energy dissipation law but doubles the computational cost. The general SAV approach does not add additional computation but needs to solve a semi-implicit solution in advance, which may potentially compromise the accuracy and stability. In this paper, we construct a novel first- and second-order unconditional energy stable and positivity-preserving stabilized SAV (PS-SAV) schemes for $L^2$ and $H^{-1}$ gradient flows. The constructed schemes can reduce nearly half computational cost of the baseline SAV method and preserve its accuracy and stability simultaneously. Meanwhile, the introduced auxiliary variable is always positive while the baseline SAV cannot guarantee this positivity-preserving property. Unconditionally energy dissipation laws are derived for the proposed numerical schemes. We also establish a rigorous error analysis of the first-order scheme for the Allen-Cahn type equation in $l^{\infty}(0,T; H^1(\Omega) ) $ norm. In addition we propose an energy optimization technique to optimize the modified energy close to the original energy. Several interesting numerical examples are presented to demonstrate the accuracy and effectiveness of the proposed methods.
Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains challenging: the high complexity of tree space poses a significant obstacle for the current combinatorial and probabilistic techniques. In this paper, we adopt the framework of generative flow networks (GFlowNets) to tackle two core problems in phylogenetics: parsimony-based and Bayesian phylogenetic inference. Because GFlowNets are well-suited for sampling complex combinatorial structures, they are a natural choice for exploring and sampling from the multimodal posterior distribution over tree topologies and evolutionary distances. We demonstrate that our amortized posterior sampler, PhyloGFN, produces diverse and high-quality evolutionary hypotheses on real benchmark datasets. PhyloGFN is competitive with prior works in marginal likelihood estimation and achieves a closer fit to the target distribution than state-of-the-art variational inference methods.
We revisit the task of quantum state redistribution in the one-shot setting, and design a protocol for this task with communication cost in terms of a measure of distance from quantum Markov chains. More precisely, the distance is defined in terms of quantum max-relative entropy and quantum hypothesis testing entropy. Our result is the first to operationally connect quantum state redistribution and quantum Markov chains, and can be interpreted as an operational interpretation for a possible one-shot analogue of quantum conditional mutual information. The communication cost of our protocol is lower than all previously known ones and asymptotically achieves the well-known rate of quantum conditional mutual information. Thus, our work takes a step towards the important open question of near-optimal characterization of the one-shot quantum state redistribution.
Human-in-the-loop aims to train an accurate prediction model with minimum cost by integrating human knowledge and experience. Humans can provide training data for machine learning applications and directly accomplish some tasks that are hard for computers in the pipeline with the help of machine-based approaches. In this paper, we survey existing works on human-in-the-loop from a data perspective and classify them into three categories with a progressive relationship: (1) the work of improving model performance from data processing, (2) the work of improving model performance through interventional model training, and (3) the design of the system independent human-in-the-loop. Using the above categorization, we summarize major approaches in the field, along with their technical strengths/ weaknesses, we have simple classification and discussion in natural language processing, computer vision, and others. Besides, we provide some open challenges and opportunities. This survey intends to provide a high-level summarization for human-in-the-loop and motivates interested readers to consider approaches for designing effective human-in-the-loop solutions.