Daily Papers

For a positive integer k, a graph property H, and a graph parameter P, let ex_{P}(n, H; δgeq k) denote the maximum value of P over all n-vertex graphs with minimum degree at least k that do not possess the property H. The corresponding extremal families are denoted by EX_{P}(n, H; δgeq k). For two disjoint graphs H_1 and H_2, let H_1 cup H_2 denote their (disjoint) union, i.e., the graph with vertex set V(H_1) cup V(H_2) and edge set E(H_1) cup E(H_2); and let H_1 vee H_2 denote their join. In 1962, Erdős established a classical theorem on the maximum number of edges in a non-Hamiltonian graph of given order and minimum degree. Motivated by recent work on feasible graph parameters in Ai2023, we prove several extensions of Erdős's 1962 theorem on non-Hamiltonian graphs. The first result gives a common generalization of the extremal theorem due to Erdős and its spectral analogs. As direct applications, we obtain complete solutions to open problems raised in the literature since 2016, thereby improving nearly all related prior results in this direction. Our proof technique differs somewhat from those in MR3539577,MR3556876. We also prove an analog theorem for the Hamiltonian-connected property and obtain a result which extends the theorem of Füredi, Kostochka, and Luo MR3843180 on Hamilton cycles.

Machine learning frameworks for physical problems must capture and enforce physical constraints that preserve the structure of dynamical systems. Many existing approaches achieve this by integrating physical operators into neural networks. While these methods offer theoretical guarantees, they face two key limitations: (i) they primarily model local relations between adjacent time steps, overlooking longer-range or higher-level physical interactions, and (ii) they focus on forward simulation while neglecting broader physical reasoning tasks. We propose the Denoising Hamiltonian Network (DHN), a novel framework that generalizes Hamiltonian mechanics operators into more flexible neural operators. DHN captures non-local temporal relationships and mitigates numerical integration errors through a denoising mechanism. DHN also supports multi-system modeling with a global conditioning mechanism. We demonstrate its effectiveness and flexibility across three diverse physical reasoning tasks with distinct inputs and outputs.

For a graph G with n vertices and m edges, Lin et al. Lin define the atom--bond sum-connectivity (ABS) matrix of G such that the (i,j)^{th} entry is \[ 1 - \frac{2{d_i + d_j}} \] if vertex v_i is adjacent to the vertex v_j, and 0 otherwise. In this article, we determine the characteristic polynomial of the ABS matrix for certain specific classes of graphs. Furthermore, we compute the ABS eigenvalues and the ABS energy for these classes.

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing Hamiltonian models are evaluated mainly by reconstruction metrics, leaving it unclear how well they perform as energy-force predictors. We address this gap with a benchmark that computes energies and forces directly from predicted Hamiltonians. Within this framework, we propose QHFlow2, a state-of-the-art Hamiltonian model with an SO(2)-equivariant backbone and a two-stage edge update. QHFlow2 achieves 40% lower Hamiltonian error than the previous best model with fewer parameters. Under direct evaluation on MD17/rMD17, it is the first Hamiltonian model to reach NequIP-level force accuracy while achieving up to 20times lower energy MAE. On QH9, QHFlow2 reduces energy error by up to 20times compared to MACE. Finally, we demonstrate that QHFlow2 exhibits consistent scaling behavior with respect to model capacity and data, and that improvements in Hamiltonian accuracy effectively translate into more accurate energy and force computations.

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

To generalise evolution families we consider systems of contractions {varphi(u, v)}_{(u, v) in E} defined on the edges of a graph G = (Ω, E). In this setup the Markov property, or divisibility, can be modelled via varphi(u, v)varphi(v, w) = varphi(u, w) for edges (u, v), (v, w), (u, w) in E. We obtain results in three settings: 1) contractive Banach space operators; 2) positive unital maps on C^{ast}-algebras; and 3) CPTP-maps on trace class operators on a Hilbert space. In the discrete setting, we are able to dilate possibly indivisible families of contractions to divisible families of operators with 'nice' properties (viz. surjective isometries resp. C^{ast}-algebraic automorphisms resp. unitary representations). In the special case of linearly ordered graphs equipped with the order topology, we establish sufficient conditions for strongly continuous dilations of possibly indivisible families in the Banach space and C^{ast}-algebra contexts. To achieve these results we work with string-rewriting systems, and make use of and extend dilation theorems of Stroescu [44], Kraus [23, 24], and vom Ende--Dirr [50].

Let (M omega) be a two dimensional symplectic manifold, phi: M to M a symplectomorphism with hyperbolic fixed point x and transversely intersecting stable and unstable manifolds W^s(phi, x) cap W^u(phi, x)=:H(phi, x). The intersection points are called homoclinic points, and the stable and unstable manifold are in this situation Lagrangian submanifolds. For this Lagrangian intersection problem with its infinite number of intersection points and wild oscillation behavior, we first define a Floer homology generated by finite sets of so-called contractible homoclinic points. This generalizes very significantly the Floer homologies generated by (semi)primary points defined by us in earlier works. Nevertheless these Floer homologies only consider quite `local' aspects of W^s(phi, x) cap W^u(phi, x) since their generator sets are finite, but the number of all contractible homoclinic points is infinite. To overcome this issue, we construct a direct limit of these `local' homoclinic Floer homologies over suitable index sets. These direct limits thus accumulate the information gathered by the finitely generated local' homoclinic Floer homologies.

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant network, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the innovative design of QHNet architecture, which not only obeys the underlying symmetries, but also enables the reduction of number of tensor products by 92\%. In addition, QHNet prevents the exponential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular systems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50\% less memory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

This paper introduces a novel Hamiltonian-inspired neural network approach to credit scoring, designed to address the challenges of class imbalance and out-of-time (OOT) prediction in financial risk management. Drawing from concepts in Hamiltonian mechanics, we develop a symplectic optimizer and a new loss function to capture the complex dynamics of credit risk evolution. Using the Freddie Mac Single-Family Loan-Level Dataset, we evaluate our model's performance against other machine learning approaches. Our method shows superior discriminative power in OOT scenarios, as measured by the Area Under the Curve (AUC), indicating better ranking ability and robustness to class imbalance. The Hamiltonian-inspired approach shows particular strength in maintaining consistent performance between in-sample and OOT test sets, suggesting improved generalization to future, unseen data. These findings suggest that physics-inspired techniques offer a promising direction for developing more robust and reliable credit scoring models, particularly in uncertain economic situations.

Learning to simulate complex physical systems from data has emerged as a promising way to overcome the limitations of traditional numerical solvers, which often require prohibitive computational costs for high-fidelity solutions. Recent Graph Neural Simulators (GNSs) accelerate simulations by learning dynamics on graph-structured data, yet often struggle to capture long-range interactions and suffer from error accumulation under autoregressive rollouts. To address these challenges, we propose Information-preserving Graph Neural Simulators (IGNS), a graph-based neural simulator built on the principles of Hamiltonian dynamics. This structure guarantees preservation of information across the graph, while extending to port-Hamiltonian systems allows the model to capture a broader class of dynamics, including non-conservative effects. IGNS further incorporates a warmup phase to initialize global context, geometric encoding to handle irregular meshes, and a multi-step training objective that facilitates PDE matching, where the trajectory produced by integrating the port-Hamiltonian core aligns with the ground-truth trajectory, thereby reducing rollout error. To evaluate these properties systematically, we introduce new benchmarks that target long-range dependencies and challenging external forcing scenarios. Across all tasks, IGNS consistently outperforms state-of-the-art GNSs, achieving higher accuracy and stability under challenging and complex dynamical systems. Our project page: https://thobotics.github.io/neural_pde_matching.

There are few known exponential speedups for quantum algorithms and these tend to fall into even fewer families. One speedup that has mostly resisted generalization is the use of quantum walks to traverse the welded-tree graph, due to Childs, Cleve, Deotto, Farhi, Gutmann, and Spielman. We show how to generalize this to a large class of hierarchical graphs in which the vertices are grouped into "supervertices" which are arranged according to a d-dimensional lattice. Supervertices can have different sizes, and edges between supervertices correspond to random connections between their constituent vertices. The hitting times of quantum walks on these graphs are related to the localization properties of zero modes in certain disordered tight binding Hamiltonians. The speedups range from superpolynomial to exponential, depending on the underlying dimension and the random graph model. We also provide concrete realizations of these hierarchical graphs, and introduce a general method for constructing graphs with efficient quantum traversal times using graph sparsification.

The Shadowing Principle of Manin has proved a valuable tool for addressing questions of quantitative topology raised by Gromov in the late 1900s. The principle informally provides a way for bounded algebraic maps between differential graded algebras to be translated into nearby genuine maps between their geometric realizations. We extend this principle to finite towers of principal K(G,n) fibrations, and in particular apply this construction to nilpotent spaces. As a specific application of the extended principle, we provide upper bounds on the asymptotic behavior of volumes of nullhomotopies of Lipschitz maps into nilpotent spaces. We further refine these bounds in the case when c = 1 to nearly meet those of the simply connected setting. We similarly refine these bounds in the event the target space is coformal, and demonstrate that the bounds in this setting are nearly sharp.

We rigorously state the connection between the EHZ-capacity of convex Lagrangian products Ktimes TsubsetR^ntimesR^n and the minimal length of closed (K,T)-Minkowski billiard trajectories. This connection was made explicit for the first time by Artstein-Avidan and Ostrover under the assumption of smoothness and strict convexity of both K and T. We prove this connection in its full generality, i.e., without requiring any conditions on the convex bodies K and T. This prepares the computation of the EHZ-capacity of convex Lagrangian products of two convex polytopes by using discrete computational methods.

This paper introduces an innovative approach to analyzing and improving multi-hop reasoning in AI systems by drawing inspiration from Hamiltonian mechanics. We propose a novel framework that maps reasoning chains in embedding spaces to Hamiltonian systems, allowing us to leverage powerful analytical tools from classical physics. Our method defines a Hamiltonian function that balances the progression of reasoning (kinetic energy) against the relevance to the question at hand (potential energy). Using this framework, we analyze a large dataset of reasoning chains from a multi-hop question-answering task, revealing intriguing patterns that distinguish valid from invalid reasoning. We show that valid reasoning chains have lower Hamiltonian energy and move in ways that make the best trade-off between getting more information and answering the right question. Furthermore, we demonstrate the application of this framework to steer the creation of more efficient reasoning algorithms within AI systems. Our results not only provide new insights into the nature of valid reasoning but also open up exciting possibilities for physics-inspired approaches to understanding and improving artificial intelligence.

Recent years have seen a surprising connection between the physics of scattering amplitudes and a class of mathematical objects--the positive Grassmannian, positive loop Grassmannians, tree and loop Amplituhedra--which have been loosely referred to as "positive geometries". The connection between the geometry and physics is provided by a unique differential form canonically determined by the property of having logarithmic singularities (only) on all the boundaries of the space, with residues on each boundary given by the canonical form on that boundary. In this paper we initiate an exploration of "positive geometries" and "canonical forms" as objects of study in their own right in a more general mathematical setting. We give a precise definition of positive geometries and canonical forms, introduce general methods for finding forms for more complicated positive geometries from simpler ones, and present numerous examples of positive geometries in projective spaces, Grassmannians, and toric, cluster and flag varieties. We also illustrate a number of strategies for computing canonical forms which yield interesting representations for the forms associated with wide classes of positive geometries, ranging from the simplest Amplituhedra to new expressions for the volume of arbitrary convex polytopes.

We prove that the celebrated Planar Product Structure Theorem by Dujmovic et al, and also related graph product structure results, can be formulated with the induced subgraph containment relation. Precisely, we prove that if a graph G is a subgraph of the strong product of a graph Q of bounded maximum degree (such as a path) and a graph M of bounded tree-width, then G is an induced subgraph of the strong product of Q and a graph M' of bounded tree-width being at most exponential in the maximum degree of Q and the tree-width of M. In particular, if G is planar, we show that G is an induced subgraph of the strong product of a path and a graph of tree-width 39. In the course of proving this result, we introduce and study H-clique-width, a new single structural measure that captures a hereditary analogue of the traditional product structure (where, informally, the strong product has one factor from the graph class H and one factor of bounded clique-width).

In this article, we introduce and study singular foliations of b^k-type. These singular foliations formalize the properties of vector fields that are tangent to order k along a submanifold W subset M. Our first result is a classification of these foliations, relating them to geometric structures defined in a formal neighborhood of the submanifold, such as jets of distributions that are involutive up to order k-1. When W is a hypersurface, singular foliations of b^k-type are Lie algebroids. In this particular case, they are generalizations of the b^k-tangent bundles introduced by Scott. Indeed, they are always locally isomorphic to b^k-tangent bundles, but globally such an isomorphism is obstructed by a holonomy invariant. Our second main result is a Riemann-Hilbert-style classification of singular foliations of b^k-type in terms of holonomy representations. In this paper, we study singular foliations of b^k-type from several different perspectives. In particular: (1) We study the problem of extending a k-th-order foliation to a (k+1)-th order foliation and prove that this is obstructed by a characteristic class. (2) When W is a hypersurface, we give a detailed study of algebroid differential forms and extend Scott's calculation of the cohomology. (3) We study algebroid symplectic forms in terms of the geometric structures induced on W. In particular, we find that there is a close relationship between the above obstruction class for extensions and the symplectic variation of the symplectic foliation induced on W.

This article shows yet another proof of NP=CoNP$. In a previous article, we proved that NP=PSPACE and from it we can conclude that NP=CoNP immediately. The former proof shows how to obtain polynomial and, polynomial in time checkable Dag-like proofs for all purely implicational Minimal logic tautologies. From the fact that Minimal implicational logic is PSPACE-complete we get the proof that NP=PSPACE. This first proof of NP=CoNP uses Hudelmaier linear upper-bound on the height of Sequent Calculus minimal implicational logic proofs. In an addendum to the proof of NP=PSPACE, we observe that we do not need to use Hudelmaier upper-bound since any proof of non-hamiltonicity for any graph is linear upper-bounded. By the CoNP-completeness of non-hamiltonicity, we obtain NP=CoNP as a corollary of the first proof. In this article we show the third proof of CoNP=NP, also providing polynomial size and polynomial verifiable certificates that are Dags. They are generated from normal Natural Deduction proofs, linear height upper-bounded too, by removing redundancy, i.e., repeated parts. The existence of repeated parts is a consequence of the redundancy theorem for a family of super-polynomial proofs in the purely implicational Minimal logic. It is mandatory to read at least two previous articles to get the details of the proof presented here. The article that proves the redundancy theorem and the article that shows how to remove the repeated parts of a normal Natural Deduction proof to have a polynomial Dag certificate for minimal implicational logic tautologies.

Hamiltonian Monte Carlo provides efficient Markov transitions at the expense of introducing two free parameters: a step size and total integration time. Because the step size controls discretization error it can be readily tuned to achieve certain accuracy criteria, but the total integration time is left unconstrained. Recently Hoffman and Gelman proposed a criterion for tuning the integration time in certain systems with their No U-Turn Sampler, or NUTS. In this paper I investigate the dynamical basis for the success of NUTS and generalize it to Riemannian Manifold Hamiltonian Monte Carlo.

Hamiltonian Monte Carlo has proven a remarkable empirical success, but only recently have we begun to develop a rigorous understanding of why it performs so well on difficult problems and how it is best applied in practice. Unfortunately, that understanding is confined within the mathematics of differential geometry which has limited its dissemination, especially to the applied communities for which it is particularly important. In this review I provide a comprehensive conceptual account of these theoretical foundations, focusing on developing a principled intuition behind the method and its optimal implementations rather of any exhaustive rigor. Whether a practitioner or a statistician, the dedicated reader will acquire a solid grasp of how Hamiltonian Monte Carlo works, when it succeeds, and, perhaps most importantly, when it fails.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

The Mechanistic Interpretability (MI) program has mapped the Transformer as a precise computational graph. We extend this graph with a conservation law and time-varying AC dynamics, viewing it as a physical circuit. We introduce Momentum Attention, a symplectic augmentation embedding physical priors via the kinematic difference operator p_t = q_t - q_{t-1}, implementing the symplectic shear q_t = q_t + γp_t on queries and keys. We identify a fundamental Symplectic-Filter Duality: the physical shear is mathematically equivalent to a High-Pass Filter. This duality is our cornerstone contribution -- by injecting kinematic momentum, we sidestep the topological depth constraint (L geq 2) for induction head formation. While standard architectures require two layers for induction from static positions, our extension grants direct access to velocity, enabling Single-Layer Induction and Spectral Forensics via Bode Plots. We formalize an Orthogonality Theorem proving that DC (semantic) and AC (mechanistic) signals segregate into orthogonal frequency bands when Low-Pass RoPE interacts with High-Pass Momentum. Validated through 5,100+ controlled experiments (documented in Supplementary Appendices A--R and 27 Jupyter notebooks), our 125M Momentum model exceeds expectations on induction-heavy tasks while tracking a 350M baseline within sim2.9% validation loss. Dedicated associative recall experiments reveal a scaling law γ^* = 4.17 times N^{-0.74} establishing momentum-depth fungibility. We offer this framework as a complementary analytical toolkit connecting Generative AI, Hamiltonian Physics, and Signal Processing.

We study the chemical distance of supercritical Bernoulli percolation on Z^d. Recently, Dembin [Dem22] showed that the chemical distance exhibits sublinear variance, a phenomenon now referred to as superconcentration. In this article, we establish an equivalence between this phenomenon and chaotic behavior of geodesics under small perturbations of the configuration, thereby confirming Chatterjee's general principle relating anomalous fluctuations to chaos in the context of Bernoulli percolation. Our methods rely on a dynamical version of the effective radius, refining the notion first proposed in [CN25], in order to measure the co-influence of a given edge whose weight may be infinite. Together with techniques from the theory of lattice animals, this approach allows us to quantify the total co-influence of edges in terms of the overlap between original and perturbed geodesics.

We point out that the Lyapunov exponent of the eigenstate places restrictions on the eigenvalue. Consequently, with regard to non-Hermitian systems, even without any symmetry, the non-conservative Hamiltonians can exhibit real spectra as long as Lyapunov exponents of eigenstates inhibit imaginary parts of eigenvalues. Our findings open up a new route to study non-Hermitian physics.

Let L denote the Laplacian matrix of a graph G. We study continuous quantum walks on G defined by the transition matrix U(t)=expleft(itLright). The initial state is of the pair state form, e_a-e_b with a,b being any two vertices of G. We provide two ways to construct infinite families of graphs that have perfect pair transfer. We study a "transitivity" phenomenon which cannot occur in vertex state transfer. We characterize perfect pair state transfer on paths and cycles. We also study the case when quantum walks are generated by the unsigned Laplacians of underlying graphs and the initial states are of the plus state form, e_a+e_b. When the underlying graphs are bipartite, plus state transfer is equivalent to pair state transfer.

Quantum computation is an emerging technology with important potential for solving certain problems pivotal in various scientific and engineering disciplines. This paper introduces an efficient quantum protocol for the explicit construction of the block-encoding for an important class of Hamiltonians. Using the Schrodingerisation technique -- which converts non-conservative PDEs into conservative ones -- this particular class of Hamiltonians is shown to be sufficient for simulating any linear partial differential equations that have coefficients which are polynomial functions. The class of Hamiltonians consist of discretisations of polynomial products and sums of position and momentum operators. This construction is explicit and leverages minimal one- and two-qubit operations. The explicit construction of this block-encoding forms a fundamental building block for constructing the unitary evolution operator for this Hamiltonian. The proposed algorithm exhibits polynomial scaling with respect to the spatial partitioning size, suggesting an exponential speedup over classical finite-difference methods. This work provides an important foundation for building explicit and efficient quantum circuits for solving partial differential equations.

Modeling of conservative systems with neural networks is an area of active research. A popular approach is to use Hamiltonian neural networks (HNNs) which rely on the assumptions that a conservative system is described with Hamilton's equations of motion. Many recent works focus on improving the integration schemes used when training HNNs. In this work, we propose to enhance HNNs with an estimation of a continuous-time trajectory of the modeled system using an additional neural network, called a deep hidden physics model in the literature. We demonstrate that the proposed integration scheme works well for HNNs, especially with low sampling rates, noisy and irregular observations.

We consider characterisations of unitary dilations and approximations of irreversible classical dynamical systems on a Hilbert space. In the commutative case, building on the work in [9], one can express well known approximants (e.g. Hille- and Yosida-approximants) via expectations over certain stochastic processes. Using this, our first result characterises the simultaneous regular unitary dilatability of commuting families of C_{0}-semigroups via the dilatability of such approximants as well as via regular polynomial bounds. This extends the results in [13] to the unbounded setting. We secondly consider characterisations of unitary and regular unitary dilations via two distinct functional calculi. Applying these tools to a large class of classical dynamical systems, these two notions of dilation exactly characterise when a system admits unitary approximations under certain distinct notions of weak convergence. This establishes a sharp topological distinction between the two notions of unitary dilations. Our results are applicable to commutative systems as well as non-commutative systems satisfying the canonical commutation relations (CCR) in the Weyl form.

Let L subset X be a compact embedded Lagrangian in a compact symplectic manifold. We present the moduli spaces of holomorphic maps of arbitrary genus with boundary on L as a global Kuranishi chart, generalising the work of Abouzaid-McLean-Smith and Hirschi-Swaminathan. We use this to define an open-closed Deligne-Mumford theory whose open genus zero part is the Fukaya A_infty algebra associated to L, and whose closed part gives the Gromov--Witten theory of X. Combined with results of Costello, this has applications in obtaining Gromov--Witten invariants from the Fukaya category.

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://github.com/nftqcd/fthmc.

Characteristic classes, which are abstract topological invariants associated with vector bundles, have become an important notion in modern physics with surprising real-world consequences. As a representative example, the incredible properties of topological insulators, which are insulators in their bulk but conductors on their surface, can be completely characterized by a specific characteristic class associated with their electronic band structure, the first Chern class. Given their importance to next generation computing and the computational challenge of calculating them using first-principles approaches, there is a need to develop machine learning approaches to predict the characteristic classes associated with a material system. To aid in this program we introduce the {Haldane bundle dataset}, which consists of synthetically generated complex line bundles on the 2-torus. We envision this dataset, which is not as challenging as noisy and sparsely measured real-world datasets but (as we show) still difficult for off-the-shelf architectures, to be a testing ground for architectures that incorporate the rich topological and geometric priors underlying characteristic classes.

The paper is a continuation of the study started in Yorzh1. Schrodinger operators on finite compact metric graphs are considered under the assumption that the matching conditions at the graph vertices are of delta type. Either an infinite series of trace formulae (provided that edge potentials are infinitely smooth) or a finite number of such formulae (in the cases of L_1 and C^M edge potentials) are obtained which link together two different quantum graphs under the assumption that their spectra coincide. Applications are given to the problem of recovering matching conditions for a quantum graph based on its spectrum.

Symmetric Positive Definite (SPD) matrices are ubiquitous in data analysis under the form of covariance matrices or correlation matrices. Several O(n)-invariant Riemannian metrics were defined on the SPD cone, in particular the kernel metrics introduced by Hiai and Petz. The class of kernel metrics interpolates between many classical O(n)-invariant metrics and it satisfies key results of stability and completeness. However, it does not contain all the classical O(n)-invariant metrics. Therefore in this work, we investigate super-classes of kernel metrics and we study which key results remain true. We also introduce an additional key result called cometric-stability, a crucial property to implement geodesics with a Hamiltonian formulation. Our method to build intermediate embedded classes between O(n)-invariant metrics and kernel metrics is to give a characterization of the whole class of O(n)-invariant metrics on SPD matrices and to specify requirements on metrics one by one until we reach kernel metrics. As a secondary contribution, we synthesize the literature on the main O(n)-invariant metrics, we provide the complete formula of the sectional curvature of the affine-invariant metric and the formula of the geodesic parallel transport between commuting matrices for the Bures-Wasserstein metric.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

The dynamical realisation of the equation of state p +rho =0 is studied. A non-pathological dynamics for the perturbations of such a system mimicking a dynamical cosmological constant (DCC) requires to go beyond the perfect fluid paradigm. It is shown that an anisotropic stress must be always present. The Hamiltonian of the system in isolation resembles the one of a Pais-Uhlenbeck oscillator and linear stability requires that it cannot be positive definite. The dynamics of linear cosmological perturbations in a DCC dominated Universe is studied in detail showing that when DCC is minimally coupled to gravity no dramatic instability is present. In contrast to what happens in a cosmological constant dominated Universe, the non-relativistic matter contrast is no longer constant and exhibits an oscillator behaviour at small scales while it grows weakly at large scales. In the gravitational waves sector, at small scales, the amplitude is still suppressed as the inverse power of the scale factor while it grows logarithmically at large scales. Also the vector modes propagate, though no growing mode is found.

Let G be a graph with adjacency matrix A(G). We conjecture that \[2n^+(G) \le n^-(G)(n^-(G) + 1),\] where n^+(G) and n^-(G) denote the number of positive and negative eigenvalues of A(G), respectively. This conjecture generalizes to all graphs the well-known absolute bound for strongly regular graphs. The conjecture also relates to a question posed by Torgasev. We prove the conjecture for special graph families, including line graphs and planar graphs, and provide examples where the conjecture is exact. We also conjecture that for any connected graph G, its line graph L(G) satisfies n^+(L(G)) le n^-(L(G)) + 1 and obtain partial results.

Entanglement percolation aims at generating maximal entanglement between any two nodes of a quantum network by utilizing strategies based solely on local operations and classical communication between the nodes. As it happens in classical percolation theory, the topology of the network is crucial, but also the entanglement shared between the nodes of the network. In a network of identically partially entangled states, the network topology determines the minimum entanglement needed for percolation. In this work, we generalize the protocol to scenarios where the initial entanglement shared between each two nodes of the network is not the same but has some randomness. In such cases, we find that for classical entanglement percolation, only the average initial entanglement is relevant. In contrast, the quantum entanglement percolation protocol generally performs worse under these more realistic conditions.

Variational algorithms require architectures that naturally constrain the optimisation space to run efficiently. In geometric quantum machine learning, one achieves this by encoding group structure into parameterised quantum circuits to include the symmetries of a problem as an inductive bias. However, constructing such circuits is challenging as a concrete guiding principle has yet to emerge. In this paper, we propose the use of spin networks, a form of directed tensor network invariant under a group transformation, to devise SU(2) equivariant quantum circuit ans\"atze -- circuits possessing spin rotation symmetry. By changing to the basis that block diagonalises SU(2) group action, these networks provide a natural building block for constructing parameterised equivariant quantum circuits. We prove that our construction is mathematically equivalent to other known constructions, such as those based on twirling and generalised permutations, but more direct to implement on quantum hardware. The efficacy of our constructed circuits is tested by solving the ground state problem of SU(2) symmetric Heisenberg models on the one-dimensional triangular lattice and on the Kagome lattice. Our results highlight that our equivariant circuits boost the performance of quantum variational algorithms, indicating broader applicability to other real-world problems.

Topological flat bands (FBs) offer an ideal platform for realizing exotic topological phases, such as fractional Chern insulators, yet their realization with both exact flatness and stable topology in local lattice models has been long hindered by fundamental no-go theorems. Here, we overcome this barrier by demonstrating the existence of critical topological FBs (CTFBs) in finite-range hopping models. They saturate the no-go theorems via a unique structure of Bloch wavefunctions: While continuous over the whole Brillouin zone, the wavefunctions are non-analytic at isolated band touching points, thereby relaxing the inherent restrictions on the coexistence of exact flatness and stable topology. We establish a general principle to construct CTFBs, as well as their parent Hamiltonians, that carry desired topological invariants in given space groups. Explicit examples exhibiting Chern numbers, strong Z_2 index, and crystalline-symmetry-protected invariants in two and three dimensions are provided. Furthermore, an automated algorithm identifies more than 50,000 robust, symmetry-indicated CTFBs. Filling such CTFBs yields short-range entangled topological states that exhibit power-law correlations. Crucially, all filled CTFB states admit exact tensor-network representations with finite bond dimensions, providing a tractable starting point for exploring strongly correlated topological matter.

If h is a ring-valued function on a simplicial complex G we can define two matrices L and g, where the matrix entries are the h energy of homoclinic intersections. We know that the sum over all h values on G is equal to the sum of the Green matrix entries g(x,y). We also have already seen that that the determinants of L or g are both the product of the h(x). In the case where h(x) is the parity of dimension, the sum of the energy values was the standard Euler characteristic and the determinant was a unit. If h(x) was the unit in the ring then L,g are integral quadratic forms which are isospectral and inverse matrices of each other. We prove here that the quadratic energy expression summing over all pairs h(x)^* h(y) of intersecting sets is a signed sum of squares of Green function entries. The quadratic energy expression is Wu characteristic in the case when h is dimension parity. For general h, the quadratic energy expression resembles an Ising Heisenberg type interaction. The conjugate of g is the inverse of L if h takes unit values in a normed ring or in the group of unitary operators in an operator algebra.

We introduce the category of information structures, whose objects are suitable diagrams of measurable sets that encode the possible outputs of a given family of observables and their mutual relationships of refinement; they serve as mathematical models of contextuality in classical and quantum settings. Each information structure can be regarded as a ringed site with trivial topology; the structure ring is generated by the observables themselves and its multiplication corresponds to joint measurement. We extend Baudot and Bennequin's definition of information cohomology to this setting, as a derived functor in the category of modules over the structure ring, and show explicitly that the bar construction gives a projective resolution in that category, recovering in this way the cochain complexes previously considered in the literature. Finally, we study the particular case of a one-parameter family of coefficients made of functions of probability distributions. The only 1-cocycles are Shannon entropy or Tsallis alpha-entropy, depending on the value of the parameter.

Working over infinite dimensional separable Hilbert spaces, residual results have been achieved for the space of contractive C_{0}-semigroups under the topology of uniform weak operator convergence on compact subsets of R_{+}. Eisner and Serény raised in 2009 the open problem: Does this space constitute a Baire space? Observing that the subspace of unitary semigroups is completely metrisable and appealing to known density results, we solve this problem positively by showing that certain topological properties can in general be transferred from dense subspaces to larger spaces. The transfer result in turn relies upon classification of topological properties via infinite games. Our approach is sufficiently general and can be applied to other contexts, e.g. the space of contractions under the pw-topology.

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

We generalize the Hamiltonian Monte Carlo algorithm with a stack of neural network layers and evaluate its ability to sample from different topologies in a two dimensional lattice gauge theory. We demonstrate that our model is able to successfully mix between modes of different topologies, significantly reducing the computational cost required to generated independent gauge field configurations. Our implementation is available at https://github.com/saforem2/l2hmc-qcd .

We establish combinatorial characterizations of virtually torsion-free and virtually free groups using the canonical graph decomposition theory in DJKK22. Our main results show that a finitely presented, residually finite group Γ is virtually torsion-free if and only if there exists a locality parameter r>0 such that its r-local cover admits a canonical tree-decomposition with finite quotient and finite adhesion, every finite subgroup of Γ fixes a vertex of this decomposition, and the finite subgroups in each bag have uniformly bounded order. Moreover, a finitely generated group Γ is virtually free if and only if for some r>0 its r-global decomposition has a finite model graph with finite bags and the tree-decomposition of the r-local cover is Γ-equivariantly isomorphic to the Bass--Serre tree arising from a splitting of Γ as a finite graph of finite groups.

Commuting families of contractions or contractive C_{0}-semigroups on Hilbert spaces often fail to admit power dilations resp, simultaneous unitary dilations which are themselves commutative (see [45, 13, 15]). In the non-commutative setting, Sz.-Nagy [60] and Bożejko [5] provided means to dilate arbitrary families of contractions. The present work extends these discrete-time results to families {T_{i}}_{i in I} of contractive C_{0}-semigroups. We refer to these dilations as continuous-time free unitary dilations and present three distinct approaches to obtain them: 1) An explicit derivation applicable to semigroups that arise as interpolations; 2) A full proof with an explicit construction, via the theory of co-generators à la Słociński [54, 55]; and 3) A second full proof based on the abstract structure of semigroups, which admits a natural reformulation to semigroups defined over topological free products of R_{geq 0} and leads to various residuality results. In 2) a IInd free dilation theorem for topologised index sets is developed via a reformulation of the Trotter--Kato theorem for co-generators. As an application of this we demonstrate how evolution families can be reduced to continuously monitored processes subject to temporal change, à la the quantum Zeno effect [22, 23, 24, 30, 37].

The two-body problem of variational electrodynamics possesses differential-delay equations of motion with state-dependent delays of neutral type and solutions that can have velocity discontinuities on countable sets. From a periodic orbit possessing some mild properties at breaking points, we define a synchronization function in R x R3, which is further used to construct two bounded oscillatory functions vanishing at breaking points and whose first derivatives are continuous and defined everywhere but at breaking points. The oscillatory functions are associated with a PDE identity in H2(R3), and we postulate ordering conditions for the PDE identity to define a Fredholm-Schroedinger operator with an O(1/r2) spin-orbit forcing term belonging to L2(R3). As an application, we introduce the Chemical Principle criterion to select orbits with asymptotically vanishing far-fields and estimate the Bohr radius parameter of the Fredholm-Schroedinger PDE using the boundary-layer of orbits chosen according to the Chemical Principle criterion. Last, working backward, we derive a Chemical Principle-like condition from the ordering conditions.

We investigate spaces of symplectic embeddings of nleq 4 balls into the complex projective plane. We prove that they are homotopy equivalent to explicitly described algebraic subspaces of the configuration spaces of n points. We compute the rational homotopy type of these embedding spaces and their cohomology with rational coefficients. Our approach relies on the comparison of the action of PGL(3,C) on the configuration space of n ordered points in CP^2 with the action of the symplectomorphism group Symp(CP^2) on the space of n embedded symplectic balls.

We define and develop a homotopy invariant notion for the topological complexity of a map f:X to Y, denoted TC(f), that interacts with TC(X) and TC(Y) in the same way cat(f) interacts with cat(X) and cat(Y). Furthermore, TC(f) and cat(f) satisfy the same inequalities as TC(X) and cat(X). We compare it to other invariants defined in the papers [15,16,17,18,20]. We apply TC(f) to studying group homomorphisms f:Hto G.

We study a new connection between a technical measure called mu-conductance that arises in the study of Markov chains for sampling convex bodies and the network community profile that characterizes size-resolved properties of clusters and communities in social and information networks. The idea of mu-conductance is similar to the traditional graph conductance, but disregards sets with small volume. We derive a sequence of optimization problems including a low-rank semi-definite program from which we can derive a lower bound on the optimal mu-conductance value. These ideas give the first theoretically sound bound on the behavior of the network community profile for a wide range of cluster sizes. The algorithm scales up to graphs with hundreds of thousands of nodes and we demonstrate how our framework validates the predicted structures of real-world graphs.

This paper establishes a robust link between quantum dynamics and classical ones by deriving probabilistic representation for both continuous time and discrete time quantum walks. We first adapt Molchanov formula, originally employed in the study of Schrodinger operators on multidimensional integer lattice, to characterize the evolution of continuous time quantum walks. Extending this framework, we develop a probabilistic method to represent discrete time quantum walks on an infinite integer line, bypassing the locality constraints that typically inhibit direct application of Molchanov formula. The validity of our representation is empirically confirmed through a benchmark analysis of the Hadamard walk, demonstrating high fidelity with traditional unitary evolution. Our results suggest that this probabilistic lens offer a powerful alternative for learning multidimensional quantum walks and provides new analytical pathways for investigating quantum systems via classical stochastic processes.

We study the scalar curvature of the Fisher information metric on the microscopic coupling-parameter manifold of lattice spin models at criticality. For a d-dimensional lattice with periodic boundary conditions and n = L^d sites, the Fisher manifold has m = d cdot n dimensions (one per bond), and we find |R(J_c)| sim n^{d_R} with d_R = (dν+ 2η)/(dν+ η), where ν and η are the correlation-length and anomalous-dimension critical exponents. For 2D Ising (ν= 1, η= 1/4), this predicts d_R = 10/9, confirmed by exact transfer-matrix computations (L = 6--9: d_R = 1.1115 pm 0.0002) and multi-seed MCMC through L = 24. For 3D Ising (ν= 0.630, η= 0.0363), the prediction d_R = 1.019 is consistent with MCMC on L^3 tori up to L = 10 (power-law fit: d_R = 1.040). For 2D Potts q = 3 (predicted 33/29 approx 1.138), FFT-MCMC through L = 40 shows d_eff oscillating non-monotonically around sim 1.20, consistent with O(1/(ln L)^2) logarithmic corrections. For q = 4 (predicted 22/19), effective exponents oscillate with strong logarithmic corrections. The Ricci decomposition identity R_3 = -R_1/2, R_4 = -R_2/2 holds to 5--6 digits for all models. This exponent is distinct from Ruppeiner thermodynamic curvature and reflects the collective geometry of the growing Fisher manifold. We provide falsification criteria and predictions for additional universality classes.

Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

In the flavour of categorical quantum mechanics, we extend nonlocal games to allow quantum questions and answers, using quantum sets (special symmetric dagger Frobenius algebras) and the quantum functions of Musto, Reutter, and Verdon [arXiv:1711.07945]. Equations are presented using a diagrammatic calculus for tensor categories. To this quantum question and answer setting, we extend the standard definitions, including strategies, correlations, and synchronicity, and we use these definitions to extend results about synchronicity. We extend the graph homomorphism (isomorphism) game to quantum graphs, and show it is synchronous (bisynchronous) and connect its perfect (bi)strategies to quantum graph homomorphisms (isomorphisms). Our extended definitions agree with the existing quantum games literature, except in the case of synchronicity.

We complement the recent paper of Zheng and Wu [Uniform recurrence properties for beta-transformation, Nonlinearity 33 (2020), 4590--4612], where the authors study, from the metrical point of view, the uniform recurrence properties of the orbit of a point under the β-transformation to the point itself.

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such descriptors is {\em persistent homology}, which encodes the change in shape as a filtration parameter changes; a typical parameter is the feature scale. For many data sets, it is useful to simultaneously vary multiple filtration parameters, for example feature scale and density. While the theoretical properties of single parameter persistent homology are well understood, less is known about the multiparameter case. In particular, a central question is the problem of representing multiparameter persistent homology by elements of a vector space for integration with standard machine learning algorithms. Existing approaches to this problem either ignore most of the multiparameter information to reduce to the one-parameter case or are heuristic and potentially unstable in the face of noise. In this article, we introduce a new general representation framework that leverages recent results on {\em decompositions} of multiparameter persistent homology. This framework is rich in information, fast to compute, and encompasses previous approaches. Moreover, we establish theoretical stability guarantees under this framework as well as efficient algorithms for practical computation, making this framework an applicable and versatile tool for analyzing geometric and point cloud data. We validate our stability results and algorithms with numerical experiments that demonstrate statistical convergence, prediction accuracy, and fast running times on several real data sets.

Adopting general frameworks for quantum-classical dynamics, we analyze the interaction between quantum matter and a classical gravitational field. We point out that, assuming conservation of momentum or energy, and assuming that the dynamics obeys Hamiltonian formalism or a particular decomposition property set out in the paper, the classical gravitational field cannot change the momentum or energy of the quantum system, whereas the quantum gravitational field can do so. Drawing upon the fundamental relationship between conservation laws and the quantum properties of objects, our analysis offers new perspectives for the study of quantum gravity and provides a novel interpretation of existing experimental observations, such as free fall.

SO(3)-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks in which CG tensor products are replaced by low-rank tensor decompositions, such as the CANDECOMP/PARAFAC (CP) decomposition. With the CP decomposition, we prove (i) a uniform bound on the induced error of SO(3)-equivariance, and (ii) the universality of approximating any equivariant bilinear map. To further reduce the number of parameters, we propose path-weight sharing that ties all multiplicity-space weights across the O(L^3) CG paths into a single shared parameter set without compromising equivariance, where L is the maximum angular degree. The resulting layer acts as a plug-and-play replacement for tensor products in existing networks, and the computational complexity of tensor products is reduced from O(L^6) to O(L^4). We evaluate TDNs on PubChemQCR, a newly curated molecular relaxation dataset containing 105 million DFT-calculated snapshots. We also use existing datasets, including OC20, and OC22. Results show that TDNs achieve competitive performance with dramatic speedup in computations. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS/tree/main/OpenMol/TDN{https://github.com/divelab/AIRS/}).

The AKSZ formalism is a construction of topological field theories where the target spaces are differential graded symplectic manifolds. In this paper, we describe an analogue of the AKSZ formalism where the target spaces are differential graded contact manifolds. We show that the space of fields inherits a weak contact structure, and we construct a solution to the analogue of the classical master equation, defined via the Jacobi bracket. In the n=1 case, we recover the Jacobi sigma model, and in the n=2 case, we obtain three-dimensional topological field theories associated to Courant-Jacobi algebroids.

We show that two properly embedded compact surfaces in an orientable 4-manifold are cobordant if and only if they are Z/2-homologous and either the 4-manifold has boundary or the surfaces have the same normal Euler number. If the 4-manifold is simply-connected and the surfaces are closed, non-orientable, and cobordant, we show that they are in fact concordant. This completes the classification of closed surfaces in simply-connected 4-manifolds up to concordance. Our methods give new constructions of cobordisms with prescribed boundaries, and completely determine when a given cobordism between the boundaries extends to a cobordism or concordance between the surfaces. We obtain our concordance results by extending Sunukjian's method of ambient surgery to the unoriented case using Pin^--structures. We also discuss conditions for an arbitrary codimension 2 properly embedded submanifold to admit an unoriented spanning manifold with prescribed boundary. All results hold in both the smooth and topological categories.

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered using methods that involve symmetry-based analysis of the quantum wavefunction. Here we use machine learning to develop a simple-to-use heuristic chemical rule that diagnoses with a high accuracy whether a material is topological using only its chemical formula. This heuristic rule is based on a notion that we term topogivity, a machine-learned numerical value for each element that loosely captures its tendency to form topological materials. We next implement a high-throughput procedure for discovering topological materials based on the heuristic topogivity-rule prediction followed by ab initio validation. This way, we discover new topological materials that are not diagnosable using symmetry indicators, including several that may be promising for experimental observation.

We present an end-to-end reconfigurable algorithmic pipeline for solving a famous problem in knot theory using a noisy digital quantum computer, namely computing the value of the Jones polynomial at the fifth root of unity within additive error for any input link, i.e. a closed braid. This problem is DQC1-complete for Markov-closed braids and BQP-complete for Plat-closed braids, and we accommodate both versions of the problem. Even though it is widely believed that DQC1 is strictly contained in BQP, and so is 'less quantum', the resource requirements of classical algorithms for the DQC1 version are at least as high as for the BQP version, and so we potentially gain 'more advantage' by focusing on Markov-closed braids in our exposition. We demonstrate our quantum algorithm on Quantinuum's H2-2 quantum computer and show the effect of problem-tailored error-mitigation techniques. Further, leveraging that the Jones polynomial is a link invariant, we construct an efficiently verifiable benchmark to characterise the effect of noise present in a given quantum processor. In parallel, we implement and benchmark the state-of-the-art tensor-network-based classical algorithms for computing the Jones polynomial. The practical tools provided in this work allow for precise resource estimation to identify near-term quantum advantage for a meaningful quantum-native problem in knot theory.

We introduce the Mixed-Integer Quadratically Constrained Quadratic Programming framework for the quantum compilation problem and apply it in the context of topological quantum computing. In this setting, quantum gates are realized by sequences of elementary braids of quasiparticles with exotic fractional statistics in certain two-dimensional topological condensed matter systems, described by effective topological quantum field theories. We specifically focus on a non-semisimple version of topological field theory, which provides a foundation for an extended theory of Ising anyons and which has recently been shown by Iulianelli et al., Nature Communications {\bf 16}, 6408 (2025), to permit universal quantum computation. While the proofs of this pioneering result are existential in nature, the mixed integer programming provides an approach to explicitly construct quantum gates in topological systems. We demonstrate this by focusing specifically on the entangling controlled-NOT operation, and its local equivalence class, using braiding operations in the non-semisimple Ising system. This illustrates the utility of the Mixed-Integer Quadratically Constrained Quadratic Programming for topological quantum compilation.

We study the H-chromatic symmetric functions X_G^H (introduced in (arXiv:2011.06063) as a generalization of the chromatic symmetric function (CSF) X_G), which track homomorphisms from the graph G to the graph H. We focus first on the case of self-chromatic symmetric functions (self-CSFs) X_G^G, making some progress toward a conjecture from (arXiv:2011.06063) that the self-CSF, like the normal CSF, is always different for different trees. In particular, we show that the self-CSF distinguishes trees from non-trees with just one exception, we check using Sage that it distinguishes all trees on up to 12 vertices, and we show that it determines the number of legs of a spider and the degree sequence of a caterpillar given its spine length. We also show that the self-CSF detects the number of connected components of a forest, again with just one exception. Then we prove some results about the power sum expansions for H-CSFs when H is a complete bipartite graph, in particular proving that the conjecture from (arXiv:2011.06063) about p-monotonicity of ω(X_G^H) for H a star holds as long as H is sufficiently large compared to G. We also show that the self-CSFs of complete multipartite graphs form a basis for the ring Λ of symmetric functions, and we give some construction of bases for the vector space Λ^n of degree n symmetric functions using H-CSFs X_G^H where H is a fixed graph that is not a complete graph, answering a question from (arXiv:2011.06063) about whether such bases exist. However, we show that there generally do not exist such bases with G fixed, even with loops, answering another question from (arXiv:2011.06063). We also define the H-chromatic polynomial as an analogue of the chromatic polynomial, and ask when it is the same for different graphs.

An influential conjecture by Witten states that there is an instanton Floer homology of four-manifolds with corners that in certain situations is isomorphic to Khovanov homology of a given knot K. The Floer chain complex is generated by Nahm pole solutions of the Kapustin-Witten equations on R^3 times R^+_y with an additional monopole-like singular behaviour along the knot K inside the three-dimensional boundary at y=0. The Floer differential is given by counting solutions of the Haydys-Witten equations that interpolate between Kapustin-Witten solutions along an additional flow direction R_s. This article investigates solutions of a decoupled version of the Kapustin-Witten and Haydys-Witten equations on R_s times R^3 times R^+_y, which in contrast to the full equations exhibit a Hermitian Yang-Mills structure and can be viewed as a lift of the extended Bogomolny equations (EBE) from three to five dimensions. Inspired by Gaiotto-Witten's approach of adiabatically braiding EBE-solutions to obtain generators of the Floer homology, we propose that there is an equivalence between adiabatic solutions of the decoupled Haydys-Witten equations and non-vertical paths in the moduli space of EBE-solutions fibered over the space of monopole positions. Moreover, we argue that the Grothendieck-Springer resolution of the Lie algebra of the gauge group provides a finite-dimensional model of this moduli space of monopole solutions. These considerations suggest an intriguing similarity between Haydys-Witten instanton Floer homology and symplectic Khovanov homology and provide a novel approach towards a proof of Witten's gauge-theoretic interpretations of Khovanov homology.

Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which can be challenging for large, strongly-correlated systems. This issue has motivated the study of physically-inspired dynamical approaches such as thermodynamic cooling. In this work, we introduce a ground-state preparation algorithm based on the simulation of quantum dynamics. Our main insight is to transform the Hamiltonian by a shifted sign function via quantum signal processing, effectively mapping eigenvalues into positive and negative subspaces separated by a large gap. This automatically ensures that all states within each subspace conserve energy with respect to the transformed Hamiltonian. Subsequent time-evolution with a perturbed Hamiltonian induces transitions to lower-energy states while preventing unwanted jumps to higher energy states. The approach does not rely on a priori knowledge of energy gaps and requires no additional qubits to model a bath. Furthermore, it makes mathcal{O}(d^{,3/2}/epsilon) queries to the time-evolution operator of the system and mathcal{O}(d^{,3/2}) queries to a block-encoding of the perturbation, for d cooling steps and an epsilon-accurate energy resolution. Our results provide a framework for combining quantum signal processing and Hamiltonian simulation to design heuristic quantum algorithms for ground-state preparation.

We establish explicit means via which natural dilations of completely positive (CP) maps can be constructed à la Kraus's IInd representation theorem. To obtain this, we rely on the Choi-Jamiołkowski correspondence and develop a Cholesky algorithm for bi-partite systems. This enables a canonical construction of adjoint actions which recover the behaviour of the original CP-maps. Our results hold under separability assumptions and the requirement that the maps are completely bounded and preserve the subideal of finite rank operators.

We study the realizability of simplicial complexes with a given pair of integer sequences, representing the node degree distribution and the facet size distribution, respectively. While the s-uniform variant of the problem is NP-complete when s geq 3, we identify two populations of input sequences, most of which can be solved in polynomial time using a recursive algorithm that we contribute. Combining with a sampler for the simplicial configuration model [J.-G. Young et al., Phys. Rev. E 96, 032312 (2017)], we facilitate the efficient sampling of simplicial ensembles from arbitrary degree and size distributions. We find that, contrary to expectations based on dyadic networks, increasing the nodes' degrees reduces the number of loops in simplicial complexes. Our work unveils a fundamental constraint on the degree-size sequences and sheds light on further analysis of higher-order phenomena based on local structures.

We attempt to reveal the geometry, emerged from the entanglement structure of any general N-party pure quantum many-body state by representing entanglement entropies corresponding to all 2^N bipartitions of the state by means of a generalized adjacency matrix. We show this representation is often exact and may lead to a geometry very different than suggested by the Hamiltonian. Moreover, in all the cases, it yields a natural entanglement contour, similar to previous proposals. The formalism is extended for conformal invariant systems, and a more insightful interpretation of entanglement is presented as a flow among different parts of the system.

We explore the consequences of multi-trace deformations in applications of gauge-gravity duality to condensed matter physics. We find that they introduce a powerful new "knob" that can implement spontaneous symmetry breaking, and can be used to construct a new type of holographic superconductor. This knob can be tuned to drive the critical temperature to zero, leading to a new quantum critical point. We calculate nontrivial critical exponents, and show that fluctuations of the order parameter are `locally' quantum critical in the disordered phase. Most notably the dynamical critical exponent is determined by the dimension of an operator at the critical point. We argue that the results are robust against quantum corrections and discuss various generalizations.

In a novel application of the tools of topological data analysis (TDA) to nonperturbative quantum gravity, we introduce a new class of observables that allows us to assess whether quantum spacetime really resembles a ``quantum foam" near the Planck scale. The key idea is to investigate the Betti numbers of coarse-grained path integral histories, regularized in terms of dynamical triangulations, as a function of the coarse-graining scale. In two dimensions our analysis exhibits the well-known fractal structure of Euclidean quantum gravity.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

Dynamical systems provide a comprehensive way to study complex and changing behaviors across various sciences. Many modern systems are too complicated to analyze directly or we do not have access to models, driving significant interest in learning methods. Koopman operators have emerged as a dominant approach because they allow the study of nonlinear dynamics using linear techniques by solving an infinite-dimensional spectral problem. However, current algorithms face challenges such as lack of convergence, hindering practical progress. This paper addresses a fundamental open question: When can we robustly learn the spectral properties of Koopman operators from trajectory data of dynamical systems, and when can we not? Understanding these boundaries is crucial for analysis, applications, and designing algorithms. We establish a foundational approach that combines computational analysis and ergodic theory, revealing the first fundamental barriers -- universal for any algorithm -- associated with system geometry and complexity, regardless of data quality and quantity. For instance, we demonstrate well-behaved smooth dynamical systems on tori where non-trivial eigenfunctions of the Koopman operator cannot be determined by any sequence of (even randomized) algorithms, even with unlimited training data. Additionally, we identify when learning is possible and introduce optimal algorithms with verification that overcome issues in standard methods. These results pave the way for a sharp classification theory of data-driven dynamical systems based on how many limits are needed to solve a problem. These limits characterize all previous methods, presenting a unified view. Our framework systematically determines when and how Koopman spectral properties can be learned.

A Harris Graph is a tough, Eulerian, non-Hamiltonian graph. Several approaches to creating new Harris graphs from existing ones are explored, including creating families of Harris graphs and combining Harris graphs. Pictures of all Harris Graphs through order 9 and the number of Harris graphs through order 12 are included. We also prove a result about barnacle-free Harris graphs.

In 1983, Gromov introduced the notion of distortion of a knot, and asked if there are knots with arbitrarily large distortion. In 2011, Pardon proved that the distortion of T_{p,q} is at least min{p,q} up to a constant factor. We prove that the distortion of T_{p, p+1}# K is at least p up to a constant, independent of K. We also prove that any embedding of a minimal genus Seifert surface for T_{p,p+1}# K in R^3 has small extrinsic systole, in the sense that it contains a non-contractible loop with small R^3-diameter relative to the length of the knot. These results are related to combinatorial properties of the monodromy map associated to torus knots.

This paper investigates the generalization of Principal Component Analysis (PCA) to Riemannian manifolds. We first propose a new and general type of family of subspaces in manifolds that we call barycentric subspaces. They are implicitly defined as the locus of points which are weighted means of k+1 reference points. As this definition relies on points and not on tangent vectors, it can also be extended to geodesic spaces which are not Riemannian. For instance, in stratified spaces, it naturally allows principal subspaces that span several strata, which is impossible in previous generalizations of PCA. We show that barycentric subspaces locally define a submanifold of dimension k which generalizes geodesic subspaces.Second, we rephrase PCA in Euclidean spaces as an optimization on flags of linear subspaces (a hierarchy of properly embedded linear subspaces of increasing dimension). We show that the Euclidean PCA minimizes the Accumulated Unexplained Variances by all the subspaces of the flag (AUV). Barycentric subspaces are naturally nested, allowing the construction of hierarchically nested subspaces. Optimizing the AUV criterion to optimally approximate data points with flags of affine spans in Riemannian manifolds lead to a particularly appealing generalization of PCA on manifolds called Barycentric Subspaces Analysis (BSA).

A sequence of operators T_n from a Hilbert space {mathfrak H} to Hilbert spaces {mathfrak K}_n which is nondecreasing in the sense of contractive domination is shown to have a limit which is still a linear operator T from {mathfrak H} to a Hilbert space {mathfrak K}. Moreover, the closability or closedness of T_n is preserved in the limit. The closures converge likewise and the connection between the limits is investigated. There is no similar way of dealing directly with linear relations. However, the sequence of closures is still nondecreasing and then the convergence is governed by the monotonicity principle. There are some related results for nonincreasing sequences.

In this paper we study holomorphic properties of infinite dimensional spin factors. Among the infinite dimensional Banach spaces with homogeneous open unit balls, we show that the spin factors are natural outlier spaces in which to ask the question (as was proved in the early 1970s for Hilbert spaces): Do biholomorphic automorphisms g of the open unit ball B have fixed points in overline B? In this paper, for infinite dimensional spin factors, we provide reasonable conditions on g that allow us to explicitly construct fixed points of g lying on partial B. En route, we also prove that every spin factor has the density property. In another direction, we focus on (compact) holomorphic maps f:Brightarrow B, having no fixed point in B and examine the sequence of iterates (f^n). As (f^n) does not generally converge, we instead trace the target set T(f) of f, that is, the images of all accumulation points of (f^n)_n, for any topology finer than the topology of pointwise convergence on B. We prove for a spin factor that T(f) lies on the boundary of a single bidisc unique to f.

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often density matrices (DM), quantities that can convert into density matrices also qualify as alternative forms of initial guesses. Hence, existing works mostly rely on the prediction of the Hamiltonian matrix for obtaining high-quality initial guesses. However, the Hamiltonian matrix is both numerically difficult to predict and intrinsically non-transferable, hindering the application of such models in real scenarios. In light of this, we propose a method that constructs DFT initial guesses by predicting the electron density in a compact auxiliary basis representation using E(3)-equivariant neural networks. Trained on small molecules with up to 20 atoms, our model is able to achieve an average 33.3% self-consistent field (SCF) step reduction on systems up to 60 atoms, substantially outperforming Hamiltonian-centric and DM-centric models. Critically, this acceleration remains nearly constant with increasing system sizes and exhibits strong transferring behaviors across orbital basis sets and exchange-correlation (XC) functionals. To the best of our knowledge, this work represents the first and robust candidate for a universally transferable DFT acceleration method. We are also releasing the SCFbench dataset and its accompanying code to facilitate future research in this promising direction.

Quantum networks are complex systems formed by the interaction among quantum processors through quantum channels. Analogous to classical computer networks, quantum networks allow for the distribution of quantum computation among quantum computers. In this work, we describe a quantum walk protocol to perform distributed quantum computing in a quantum network. The protocol uses a quantum walk as a quantum control signal to perform distributed quantum operations. We consider a generalization of the discrete-time coined quantum walk model that accounts for the interaction between a quantum walker system in the network graph with quantum registers inside the network nodes. The protocol logically captures distributed quantum computing, abstracting hardware implementation and the transmission of quantum information through channels. Control signal transmission is mapped to the propagation of the walker system across the network, while interactions between the control layer and the quantum registers are embedded into the application of coin operators. We demonstrate how to use the quantum walker system to perform a distributed CNOT operation, which shows the universality of the protocol for distributed quantum computing. Furthermore, we apply the protocol to the task of entanglement distribution in a quantum network.

For w in the symmetric group, we provide an exact formula for the smallest positive power q^{h(w)} appearing in the Kazhdan-Lusztig polynomial P_{e,w}(q). We also provide a tight upper bound on h(w) in simply-laced types, resolving a conjecture of Billey-Postnikov from 2002.

We give a complete characterization of the holonomies of strictly convex cusps and of round cusps in convex projective geometry. We build families of generalized cusps of non-maximal rank associated to each strictly convex or round cusp. We also extend Ballas-Cooper-Leitner's definition of generalized cusp to allow for virtually solvable fundamental group, and we produce the first such example with non-virtually nilpotent fundamental group. Along with a companion paper, this allows to build strictly convex cusps and generalized cusps whose fundamental group is any finitely generated virtually nilpotent group. This also has interesting consequences for the theory of relatively Anosov representations.

This thesis addresses a fundamental problem in deformation quantization: the difficulty of calculating the star-exponential, the symbol of the evolution operator, due to convergence issues. Inspired by the formalism that connects the star-exponential with the quantum propagator for bosonic systems, this work develops the analogous extension for the fermionic case. A rigorous method, based on Grassmann variables and coherent states, is constructed to obtain a closed-form expression for the fermionic star-exponential from its associated propagator. As a primary application, a fermionic version of the Feynman-Kac formula is derived within this formalism, allowing for the calculation of the ground state energy directly in phase space. Finally, the method is validated by successfully applying it to the simple and driven harmonic oscillators, where it is demonstrated that a simplified ("naive") approach (with an ad-hoc "remediation") is a valid weak-coupling limit of the rigorous ("meticulous") formalism, thereby providing a new and powerful computational tool for the study of fermionic systems.

Given a finite poset mathcal P, the hypercube-height, denoted by h^*(mathcal P), is defined to be the largest h such that, for any natural number n, the subsets of [n] of size less than h do not contain an induced copy of mathcal P. The hypercube-width, denoted by w^*(mathcal P), is the smallest w such that the subsets of [w] of size at most h^*(mathcal P) contain an induced copy of mathcal P. In other words, h^*(mathcal P) asks how `low' can a poset be embedded, and w^*(mathcal P) asks for the first hypercube in which such an `optimal' embedding occurs. These notions were introduced by Bastide, Groenland, Ivan and Johnston in connection to upper bounds for the poset saturation numbers. While it is not hard to see that h^*(mathcal P)leq |mathcal P|-1 (and this bound can be tight), the hypercube-width has proved to be much more elusive. It was shown by the authors mentioned above that w^*(mathcal P)leq|mathcal P|^2/4, but they conjectured that in fact w^*(mathcal P)leq |mathcal P| for any finite poset mathcal P. In this paper we prove this conjecture. The proof uses Hall's theorem for bipartite graphs as a precision tool for modifing an existing copy of our poset.

Persistent homology, a technique from computational topology, has recently shown strong empirical performance in the context of graph classification. Being able to capture long range graph properties via higher-order topological features, such as cycles of arbitrary length, in combination with multi-scale topological descriptors, has improved predictive performance for data sets with prominent topological structures, such as molecules. At the same time, the theoretical properties of persistent homology have not been formally assessed in this context. This paper intends to bridge the gap between computational topology and graph machine learning by providing a brief introduction to persistent homology in the context of graphs, as well as a theoretical discussion and empirical analysis of its expressivity for graph learning tasks.

State space models (SSM) have been widely applied for the analysis and visualization of large sequential datasets. Sequential Monte Carlo (SMC) is a very popular particle-based method to sample latent states from intractable posteriors. However, SSM is significantly influenced by the choice of the proposal. Recently Hamiltonian Monte Carlo (HMC) sampling has shown success in many practical problems. In this paper, we propose an SMC augmented by HMC (HSMC) for inference and model learning of nonlinear SSM, which can exempt us from learning proposals and reduce the model complexity significantly. Based on the measure preserving property of HMC, the particles directly generated by transition function can approximate the posterior of latent states arbitrarily well. In order to better adapt to the local geometry of latent space, the HMC is conducted on Riemannian manifold defined by a positive definite metric. In addition, we show that the proposed HSMC method can improve SSMs realized by both Gaussian Processes (GP) and Neural Network (NN).

There is extensive current interest about electronic topology in correlated settings. In strongly correlated systems, contours of Green's function zeros may develop in frequency-momentum space, and their role in correlated topology has increasingly been recognized. However, whether and how the zeros contribute to electronic properties is a matter of uncertainty. Here we address the issue in an exactly solvable model for Mott insulator. We show that the Green's function zeros contribute to several physically measurable correlation functions, in a way that does not run into inconsistencies. In particular, the physical properties remain robust to chemical potential variations up to the Mott gap as it should be based on general considerations. Our work sets the stage for further understandings on the rich interplay among topology, symmetry and strong correlations.

We produce counterexamples to the birational Torelli theorem for Calabi-Yau manifolds in arbitrarily high dimension: this is done by exhibiting a series of non birational pairs of Calabi-Yau (n^2-1)-folds which, for n geq 2 even, admit an isometry between their middle cohomologies. These varieties also satisfy an mathbb L-equivalence relation in the Grothendieck ring of varieties, i.e. the difference of their classes annihilates a power of the class of the affine line. We state this last property for a broader class of Calabi-Yau pairs, namely all those which are realized as pushforwards of a general (1,1)-section on a homogeneous roof in the sense of Kanemitsu, along its two extremal contractions.

We characterise sets of points of exceptional Lie incidence geometries, that is, the natural geometries arising from spherical buildings of exceptional types F_4, E_6, E_7, E_8 and G_2, that form a line using the opposition relation. With that, we obtain a classification of so-called ``geometric lines'' in many of these geometries. Furthermore, our results lead to a characterisation of geometric lines in finite exceptional Lie incidence geometries as minimal blocking sets, that is, point sets of the size of a line admitting no object opposite to all of their members, in most cases, and we classify all exceptions. As a further consequence, we obtain a characterisation of automorphisms of exceptional spherical buildings as certain opposition preserving maps.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

With their non-Abelian topological charges, real multi-bandgap systems challenge the conventional topological phase classifications. As the minimal sector of multi-bandgap systems, real triple degeneracies (RTPs), which serve as real 'Weyl points', lay the foundation for the research on real topological phases. However, experimental demonstration of physical systems with global band configurations consisting of multiple RTPs in crystals has not been reported. Here we present experimental evidence of RTPs in photonic meta-crystals, characterizing them using the Euler number, and establishing their connection with both Abelian and non-Abelian charges. By considering RTPs as the basic elements, we further propose the concept of a topological compound, akin to a chemical compound, where we find that certain phases are not topologically allowed. The topological classification of RTPs in crystals demonstrated in our work plays a similar role as the 'no-go' theorem in Weyl systems.

We develop a discipline-agnostic emergence calculus that treats theories as fixed points of idempotent operators acting on descriptions. We show that, once processes are composable but access to the underlying system is mediated by a bounded observational interface, a canonical toolkit of six closure-changing primitives (P1--P6) is unavoidable. The framework unifies order-theoretic closure operators with dynamics-induced endomaps E_{τ,f} built from a Markov kernel, a coarse-graining lens, and a time scale τ. We introduce a computable total-variation idempotence defect for E_{τ,f}; small retention error implies approximate idempotence and yields stable "objects" packaged at the chosen τ within a fixed lens. For directionality, we define an arrow-of-time functional as the path-space KL divergence between forward and time-reversed trajectories and prove it is monotone under coarse-graining (data processing); we also formalize a protocol-trap audit showing that protocol holonomy alone cannot sustain asymmetry without a genuine affinity in the lifted dynamics. Finally, we prove a finite forcing-style counting lemma: relative to a partition-based theory, definable predicate extensions are exponentially rare, giving a clean anti-saturation mechanism for strict ladder climbing.

We study the statistics of the local resolvent and non-ergodic properties of eigenvectors for a generalised Rosenzweig-Porter Ntimes N random matrix model, undergoing two transitions separated by a delocalised non-ergodic phase. Interpreting the model as the combination of on-site random energies {a_i} and a structurally disordered hopping, we found that each eigenstate is delocalised over N^{2-gamma} sites close in energy |a_j-a_i|leq N^{1-gamma} in agreement with Kravtsov et al, arXiv:1508.01714. Our other main result, obtained combining a recurrence relation for the resolvent matrix with insights from Dyson's Brownian motion, is to show that the properties of the non-ergodic delocalised phase can be probed studying the statistics of the local resolvent in a non-standard scaling limit.

The {K_{1,1}, K_{1,2},C_m: mgeq3}-factor of a graph is a spanning subgraph whose each component is an element of {K_{1,1}, K_{1,2},C_m: mgeq3}. In this paper, through the graph spectral methods, we establish the lower bound of the signless Laplacian spectral radius and the upper bound of the distance spectral radius to determine whether a graph admits a {K_2}-factor. We get a lower bound on the size (resp. the spectral radius) of G to guarantee that G contains a {K_{1,1}, K_{1,2},C_m: mgeq3}-factor. Then we determine an upper bound on the distance spectral radius of G to ensure that G has a {K_{1,1}, K_{1,2},C_m: mgeq3}-factor. Furthermore, by constructing extremal graphs, we show that the above all bounds are best possible.

We show in this paper that a strong and easy connection exists between quantum error correction and Lattice Gauge Theories (LGT) by using the Gauge symmetry to construct an efficient error-correcting code for Abelian LGTs. We identify the logical operations on this gauge covariant code and show that the corresponding Hamiltonian can be expressed in terms of these logical operations while preserving the locality of the interactions. Furthermore, we demonstrate that these substitutions actually give a new way of writing the LGT as an equivalent hardcore boson model. Finally we demonstrate a method to perform fault-tolerant time evolution of the Hamiltonian within the gauge covariant code using both product formulas and qubitization approaches. This opens up the possibility of inexpensive end to end dynamical simulations that save physical qubits by blurring the lines between simulation algorithms and quantum error correcting codes.

A homogeneous roof is a rational homogeneous variety of Picard rank 2 and index r equipped with two different mathbb P^{r-1}-bundle structures. We consider bundles of homogeneous roofs over a smooth projective variety, formulating a relative version of the duality of Calabi--Yau pairs associated to roofs of projective bundles. We discuss how derived equivalence of such pairs can lift to Calabi--Yau fibrations, extending a result of Bridgeland and Maciocia to higher-dimensional cases. We formulate an approach to prove that the DK-conjecture holds for a class of simple K-equivalent maps arising from bundles of roofs. As an example, we propose a pair of eight-dimensional Calabi--Yau varieties fibered in dual Calabi--Yau threefolds, related by a GLSM phase transition, and we prove derived equivalence with the methods above.

This thesis is divided into three parts. The first part deals with cylindric plane partitions. The second with lambda-determinants and the third with commutators in semi-circular systems. For more detailed abstract please see inside. Cylindric plane partitions may be thought of as a natural generalization of reverse plane partitions. A generating series for the enumeration of cylindric plane partitions was recently given by Borodin. The first result of section one is a new bijective proof of Borodin's identity which makes use of Fomin's growth diagram framework for generalized RSK correspondences. The second result is a (q,t)-analog of Borodin's identity which extends previous work by Okada in the reverse plane partition case. The third result is an explicit combinatorial interpretation of the Macdonald weight occurring in the (q,t)-analog using the non-intersecting lattice path model for cylindric plane partitions. Alternating sign matrices were discovered by Robbins and Rumsey whilst studying λ-determinants. In the second part of this thesis we prove a multi-parameter generalization of the λ-determinant, generalizing a recent result by di Francesco. Like the original λ-determinant, our formula exhibits the Laurent phenomenon. Semicircular systems were first introduced by Voiculescu as a part of his study of von Neumann algebras. In the third part of this thesis we study certain commutator subalgebras of the semicircular system. We find a projection matrix with an interesting self-similar structure. Making use of our projection formula we given an alternative, elementary proof that the semicircular system is a factor.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

A graph homomorphism is a map between two graphs that preserves adjacency relations. We consider the problem of sampling a random graph homomorphism from a graph into a large network. We propose two complementary MCMC algorithms for sampling random graph homomorphisms and establish bounds on their mixing times and the concentration of their time averages. Based on our sampling algorithms, we propose a novel framework for network data analysis that circumvents some of the drawbacks in methods based on independent and neighborhood sampling. Various time averages of the MCMC trajectory give us various computable observables, including well-known ones such as homomorphism density and average clustering coefficient and their generalizations. Furthermore, we show that these network observables are stable with respect to a suitably renormalized cut distance between networks. We provide various examples and simulations demonstrating our framework through synthetic networks. We also demonstrate the performance of our framework on the tasks of network clustering and subgraph classification on the Facebook100 dataset and on Word Adjacency Networks of a set of classic novels.

We study orbits in a family of Markoff-like surfaces with extra off-diagonal terms over prime fields F_p. It is shown that, for a typical surface of this form, every non-trivial orbit has size divisible by p. This extends a theorem of W.Y. Chen from the Markoff surface itself to others in this family. The proof closely follows and elaborates on a recent argument of D.E. Martin. We expect that there is just one orbit generically. For some special parameters, we prove that there are at least two or four orbits. Cayley's cubic surface plays a role in parametrising the exceptional cases and dictating the number of solutions mod p.

Topological data analysis (TDA) is a powerful technique for extracting complex and valuable shape-related summaries of high-dimensional data. However, the computational demands of classical algorithms for computing TDA are exorbitant, and quickly become impractical for high-order characteristics. Quantum computers offer the potential of achieving significant speedup for certain computational problems. Indeed, TDA has been purported to be one such problem, yet, quantum computing algorithms proposed for the problem, such as the original Quantum TDA (QTDA) formulation by Lloyd, Garnerone and Zanardi, require fault-tolerance qualifications that are currently unavailable. In this study, we present NISQ-TDA, a fully implemented end-to-end quantum machine learning algorithm needing only a short circuit-depth, that is applicable to high-dimensional classical data, and with provable asymptotic speedup for certain classes of problems. The algorithm neither suffers from the data-loading problem nor does it need to store the input data on the quantum computer explicitly. The algorithm was successfully executed on quantum computing devices, as well as on noisy quantum simulators, applied to small datasets. Preliminary empirical results suggest that the algorithm is robust to noise.

We derive a sharp criterion on the spectra of periodic discrete Schrödinger operators acting on connected periodic lattices: the measure of the spectrum goes to zero as the coupling constant goes to infinity if and only if there is no infinite connected path of degeneracies.

It is shown that in the complex trajectory representation of quantum mechanics, the Born's Psi^{\star}Ψprobability density can be obtained from the imaginary part of the velocity field of particles on the real axis. Extending this probability axiom to the complex plane, we first attempt to find a probability density by solving an appropriate conservation equation. The characteristic curves of this conservation equation are found to be the same as the complex paths of particles in the new representation. The boundary condition in this case is that the extended probability density should agree with the quantum probability rule along the real line. For the simple, time-independent, one-dimensional problems worked out here, we find that a conserved probability density can be derived from the velocity field of particles, except in regions where the trajectories were previously suspected to be nonviable. An alternative method to find this probability density in terms of a trajectory integral, which is easier to implement on a computer and useful for single particle solutions, is also presented. Most importantly, we show, by using the complex extension of Schrodinger equation, that the desired conservation equation can be derived from this definition of probability density.

The Lee-Yang circle theorem revolutionized our understanding of phase transitions in ferromagnetic systems by showing that the complex zeros of partition functions lie on the unit circle, with criticality arising as these zeros approach the real axis in the thermodynamic limit. However, in frustrated systems such as antiferromagnets and spin glasses, the zeros deviate from this structure, making it challenging to extend the Lee-Yang theory to disordered systems. In this work, we establish a new circle theorem for two-dimensional Ising spin glasses, proving that the square of the partition function exhibits zeros densely packed along the unit circle. Numerical simulations on the square lattice confirm our theoretical predictions, demonstrating the validity of the circle law for quenched disorder. Furthermore, our results uncover a finite-temperature crossover in pm J spin glasses, characterized by the emergence of a spectral gap in the angular distribution of zeros. This result extends the Lee-Yang framework to disordered systems, offering new insights into spin-glass criticality.

In this article we discuss a relation between the string topology and differential forms based on the theory of Chen's iterated integrals and the cyclic bar complex.

I propose a version of quantum mechanics featuring a discrete and finite number of states that is plausibly a model of the real world. The model is based on standard unitary quantum theory of a closed system with a finite-dimensional Hilbert space. Given certain simple conditions on the spectrum of the Hamiltonian, Schr\"odinger evolution is periodic, and it is straightforward to replace continuous time with a discrete version, with the result that the system only visits a discrete and finite set of state vectors. The biggest challenges to the viability of such a model come from cosmological considerations. The theory may have implications for questions of mathematical realism and finitism.

We study the Dirichlet problem for the weighted Schr\"odinger operator \[-\Delta u +Vu = \lambda \rho u,\] where rho is a positive weighting function and V is a potential. Such equations appear naturally in conformal geometry and in the composite membrane problem. Our primary goal is to establish concavity estimates for the principle eigenfunction with respect to conformal connections. Doing so, we obtain new bounds on the fundamental gap problem, which is the difference between the first and second eigenvalues. In particular, we partially resolve a conjecture of Nguyen, Stancu and Wei [IMRN 2022] on the fundamental gap of horoconvex domains. In addition, we obtain a power convexity estimate for solutions to the torsion problem in spherical geometry on convex domains which are not too large.

We propose a general theory of the Open Gromov-Witten invariant on Calabi-Yau three-folds. We introduce the moduli space of multi-curves and show how it leads to invariants. Our construction is based on an idea of Witten. In the special case that each connected component of the Lagrangian submanifold has the rational homology of a sphere we define rational numbers F_{g,h} for each genus g and h boundary components.

The Markov numbers are positive integers appearing as solutions to the Diophantine equation x^2 + y^2 + z^2 = 3xyz. These numbers are very well-studied and have many combinatorial properties, as well as being the source of the long-standing unicity conjecture. In 2018, Canakc{\i} and Schiffler showed that the Markov number m_{a{b}} is the number of perfect matchings of a certain snake graph corresponding to the Christoffel path from (0,0) to (a,b). Based on this correspondence, Schiffler in 2023 introduced two orderings on lattice paths. For any path omega, associate a snake graph G(omega) and a continued fraction g(omega). The ordering <_M is given by the number of perfect matchings on G(omega), and the ordering <_L is given by the Lagrange number of g(omega). In this work, we settle two conjectures of Schiffler. First, we show that the path omega(a,b) = RRcdots R UU cdots U is the unique maximum over all lattice paths from (0,0) to (a,b) with respect to both orderings <_M and <_L. We then use this result to prove that sup L(omega) over all lattice paths is exactly 1+sqrt5.

Fault-tolerant quantum computers offer the promise of dramatically improving machine learning through speed-ups in computation or improved model scalability. In the near-term, however, the benefits of quantum machine learning are not so clear. Understanding expressibility and trainability of quantum models-and quantum neural networks in particular-requires further investigation. In this work, we use tools from information geometry to define a notion of expressibility for quantum and classical models. The effective dimension, which depends on the Fisher information, is used to prove a novel generalisation bound and establish a robust measure of expressibility. We show that quantum neural networks are able to achieve a significantly better effective dimension than comparable classical neural networks. To then assess the trainability of quantum models, we connect the Fisher information spectrum to barren plateaus, the problem of vanishing gradients. Importantly, certain quantum neural networks can show resilience to this phenomenon and train faster than classical models due to their favourable optimisation landscapes, captured by a more evenly spread Fisher information spectrum. Our work is the first to demonstrate that well-designed quantum neural networks offer an advantage over classical neural networks through a higher effective dimension and faster training ability, which we verify on real quantum hardware.

Given a complex of groups G(Y) = (G_sigma, psi_a, g_{a,b}) where all G_sigma are relatively hyperbolic, the psi_a are inclusions of full relatively quasiconvex subgroups, and the universal cover X is CAT(0) and delta--hyperbolic, we show pi_1(G(Y)) is relatively hyperbolic. The proof extends the work of Dahmani and Martin by constructing a model for the Bowditch boundary of pi_1(G(Y)). We prove the model is a compact metrizable space on which G acts as a geometrically finite convergence group, and a theorem of Yaman then implies the result. More generally, this model shows how any suitable action of a relatively hyperbolic group on a simply connected cell complex encodes a decomposition of the Bowditch boundary into the boundary of the cell complex and the boundaries of cell stabilizers. We hope this decomposition will be helpful in answering topological questions about Bowditch boundaries.

Classification of cluster variables in cluster algebras (in particular, Grassmannian cluster algebras) is an important problem, which has direct application to computations of scattering amplitudes in physics. In this paper, we apply the tableaux method to classify cluster variables in Grassmannian cluster algebras C[Gr(k,n)] up to (k,n)=(3,12), (4,10), or (4,12) up to a certain number of columns of tableaux, using HPC clusters. These datasets are made available on GitHub. Supervised and unsupervised machine learning methods are used to analyse this data and identify structures associated to tableaux corresponding to cluster variables. Conjectures are raised associated to the enumeration of tableaux at each rank and the tableaux structure which creates a cluster variable, with the aid of machine learning.

The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts have been extended into phonons, boosting the birth of topological phononics (TPs). Here, we present a high-throughput screening and data-driven approach to compute and evaluate TPs among over 10,000 materials. We have clarified 5014 TP materials and classified them into single Weyl, high degenerate Weyl, and nodal-line (ring) TPs. Among them, three representative cases of TPs have been discussed in detail. Furthermore, we suggest 322 TP materials with potential clean nontrivial surface states, which are favorable for experimental characterizations. This work significantly increases the current library of TP materials, which enables an in-depth investigation of their structure-property relations and opens new avenues for future device design related to TPs.

We introduce a Heegaard-Floer homology functor from the category of oriented links in closed 3-manifolds and oriented surface cobordisms in 4-manifolds connecting them to the category of F[v]-modules and F[v]-homomorphisms between them, where F is the field with two elements. In comparison with previously defined TQFTs for decorated links and link cobordisms, the construction of this paper has the advantage of being independent from the decoration. Some of the basic properties of this functor are also explored.

Let G be a graph with adjacency matrix A(G) and degree matrix D(G), and let L_μ(G):=A(G)-μD(G). Two graphs G_1 and G_2 are called degree-similar if there exists an invertible matrix M such that M^{-1} A(G_1) M =A(G_2) and M^{-1} D(G_1) M =D(G_2). In this paper, we address three problems concerning degree-similar graphs proposed by Godsil and Sun. First, we present a new characterization of degree-similar graphs using degree partition, from which we derive methods and examples for constructing cospectral graphs and degree-similar graphs. Second, we construct infinite pairs of non-degree-similar trees G_1 and G_2 such that tI- L_μ(G_1) and tI-L_μ(G_2) have the same Smith normal form over Q(μ)[t], which provides a negative answer to a problem posed by Godsil and Sun. Third, we establish several invariants of degree-similar graphs and obtain results on unicyclic graphs that are degree-similar determined. Lastly we prove that for a strongly regular graph G and any two edges e and f of G, G backslash e and G backslash f have identical μ-polynomial, i.e., det(tI-L_μ(G backslash e))=det(tI-L_μ(G backslash f)), which enables the construction of pairs of non-isomorphic graphs with same μ-polynomial, where G backslash e denotes the graph obtained from G by deleting the edge e.

We introduce iterated beta integrals, a new class of iterated integrals on the universal abelian covering of the punctured projective line that unifies hyperlogarithms and classical beta integrals while preserving their fundamental properties. We establish various analytic properties of these integrals with respect to both the exponent parameters and the main variables. Their key feature is invariance under simultaneous translation of the exponent parameters, which generates relations between integrals over possibly different coverings. This mechanism recovers notable identities for multiple zeta values and variants -- including Zagier's 2-3-2 formula, Murakami's t-value analogue, Charlton's t-value analogue, Zhao's 2-1 formula, and Ohno's relation -- and also yields new relations, such as a proof of a Galois descent phenomenon for multiple omega values.

In this paper we study the out-of-equilibrium phase diagram of the quantum version of Derrida's Random Energy Model, which is the simplest model of mean-field spin glasses. We interpret its corresponding quantum dynamics in Fock space as a one-particle problem in very high dimension to which we apply different theoretical methods tailored for high-dimensional lattices: the Forward-Scattering Approximation, a mapping to the Rosenzweig-Porter model, and the cavity method. Our results indicate the existence of two transition lines and three distinct dynamical phases: a completely many-body localized phase at low energy, a fully ergodic phase at high energy, and a multifractal "bad metal" phase at intermediate energy. In the latter, eigenfunctions occupy a diverging volume, yet an exponentially vanishing fraction of the total Hilbert space. We discuss the limitations of our approximations and the relationship with previous studies.

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of condensed-matter lattice models with coupled electronic and structural or magnetic degrees of freedom. However, most existing formulations rely on hand-crafted, symmetry-aware descriptors, whose construction is often system-specific and can hinder generality and transferability across different lattice Hamiltonians. Here we introduce a symmetry-preserving framework based on equivariant neural networks (ENNs) that provides a general, data-driven mapping from local configurations of dynamical variables to the associated on-site forces in a lattice Hamiltonian. In contrast to ENN architectures developed for molecular systems -- where continuous Euclidean symmetries dominate -- our approach aims to embed the discrete point-group and internal symmetries intrinsic to lattice models directly into the neural-network representation of the force field. As a proof of principle, we construct an ENN-based force-field model for the adiabatic dynamics of the Holstein Hamiltonian on a square lattice, a canonical system for electron-lattice physics. The resulting ML-enabled large-scale dynamical simulations faithfully capture mesoscale evolution of the symmetry-breaking phase, illustrating the utility of lattice-equivariant architectures for linking microscopic electronic processes to emergent dynamical behavior in condensed-matter lattice systems.

Quantum walks, the quantum mechanical counterpart of classical random walks, is an advanced tool for building quantum algorithms that has been recently shown to constitute a universal model of quantum computation. Quantum walks is now a solid field of research of quantum computation full of exciting open problems for physicists, computer scientists, mathematicians and engineers. In this paper we review theoretical advances on the foundations of both discrete- and continuous-time quantum walks, together with the role that randomness plays in quantum walks, the connections between the mathematical models of coined discrete quantum walks and continuous quantum walks, the quantumness of quantum walks, a summary of papers published on discrete quantum walks and entanglement as well as a succinct review of experimental proposals and realizations of discrete-time quantum walks. Furthermore, we have reviewed several algorithms based on both discrete- and continuous-time quantum walks as well as a most important result: the computational universality of both continuous- and discrete- time quantum walks.