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Aug 6

DiffCrysGen: A Score-Based Diffusion Model for Design of Diverse Inorganic Crystalline Materials

Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely on complex, hand-crafted priors and modular architectures to separately model atom types, atomic positions, and lattice parameters. These methods often require customized diffusion processes and conditional denoising, which can introduce additional model complexities and inconsistencies. Here we introduce DiffCrysGen, a fully data-driven, score-based diffusion model that jointly learns the distribution of all structural components in crystalline materials. With crystal structure representation as unified 2D matrices, DiffCrysGen bypasses the need for task-specific priors or decoupled modules, enabling end-to-end generation of atom types, fractional coordinates, and lattice parameters within a single framework. Our model learns crystallographic symmetry and chemical validity directly from large-scale datasets, allowing it to scale to complex materials discovery tasks. As a demonstration, we applied DiffCrysGen to the design of rare-earth-free magnetic materials with high saturation magnetization, showing its effectiveness in generating stable, diverse, and property-aligned candidates for sustainable magnet applications.

  • 3 authors
·
May 12, 2025

On the matrices in B-spline collocation methods for Riesz fractional equations and their spectral properties

In this work, we focus on a fractional differential equation in Riesz form discretized by a polynomial B-spline collocation method. For an arbitrary polynomial degree p, we show that the resulting coefficient matrices possess a Toeplitz-like structure. We investigate their spectral properties via their symbol and we prove that, like for second order differential problems, also in this case the given matrices are ill-conditioned both in the low and high frequencies for large p. More precisely, in the fractional scenario the symbol has a single zero at 0 of order α, with α the fractional derivative order that ranges from 1 to 2, and it presents an exponential decay to zero at π for increasing p that becomes faster as α approaches 1. This translates in a mitigated conditioning in the low frequencies and in a deterioration in the high frequencies when compared to second order problems. Furthermore, the derivation of the symbol reveals another similarity of our problem with a classical diffusion problem. Since the entries of the coefficient matrices are defined as evaluations of fractional derivatives of the B-spline basis at the collocation points, we are able to express the central entries of the coefficient matrix as inner products of two fractional derivatives of cardinal B-splines. Finally, we perform a numerical study of the approximation behavior of polynomial B-spline collocation. This study suggests that, in line with non-fractional diffusion problems, the approximation order for smooth solutions in the fractional case is p+2-α for even p, and p+1-α for odd p.

  • 4 authors
·
Jun 28, 2021

A fast and memoryless numerical method for solving fractional differential equations

The numerical solution of implicit and stiff differential equations by implicit numerical integrators has been largely investigated and there exist many excellent efficient codes available in the scientific community, as Radau5 (based on a Runge-Kutta collocation method at Radau points) and Dassl, based on backward differentiation formulas, among the others. When solving fractional ordinary differential equations (ODEs), the derivative operator is replaced by a non-local one and the fractional ODE is reformulated as a Volterra integral equation, to which these codes cannot be directly applied. This article is a follow-up of the article by the authors (Guglielmi and Hairer, SISC, 2025) for differential equations with distributed delays. The main idea is to approximate the fractional kernel t^{α-1}/ Γ(α) (α>0) by a sum of exponential functions or by a sum of exponential functions multiplied by a monomial, and then to transform the fractional integral (of convolution type) into a set of ordinary differential equations. The augmented system is typically stiff and thus requires the use of an implicit method. It can have a very large dimension and requires a special treatment of the arising linear systems. The present work presents an algorithm for the construction of an approximation of the fractional kernel by a sum of exponential functions, and it shows how the arising linear systems in a stiff time integrator can be solved efficiently. It is explained how the code Radau5 can be used for solving fractional differential equations. Numerical experiments illustrate the accuracy and the efficiency of the proposed method. Driver examples are publicly available from the homepages of the authors.

  • 2 authors
·
Jun 25, 2025

OAM-Induced Lattice Rotation Reveals a Fractional Optimum in Fault-Tolerant GKP Quantum Sensing

Photon loss and dephasing rapidly degrade the sensitivity of quantum sensors, yet systematic methods for designing error-correcting codes whose geometry is simultaneously adapted to the sensing task and the noise channel do not exist. Here we establish that orbital-angular-momentum (OAM) encoding and Gottesman-Kitaev-Preskill (GKP) lattice geometry are structurally coupled: an OAM mode of topological charge ell induces a phase-space rotation θ_ell=ellπ/ell_{max}, corresponding to a family of twisted GKP stabilizer lattices. Using an end-to-end differentiable Strawberry Fields--TensorFlow circuit, we jointly optimise ell, the lattice aspect ratio r, and the finite-energy envelope ε to maximise quantum Fisher information subject to P_{rm err}leq10^{-3}. The optimum occurs at the fractional charge ell=1.5 (θ=67.5^circ), implementable with a half-integer spiral phase plate, which reduces P_{rm err} by 23.9times relative to the square-lattice baseline while leaving F_Q unchanged to within 0.2%. This surpasses the best integer value (ell=2, 15.7times) and arises from an exact 180^circ periodicity of the P_{rm err}(θ) landscape, confirmed analytically and numerically. We derive a transcendental balance equation for the optimal angle θ^*(η,γ,r) and prove that it decreases with both γ and η. A Shannon-inspired metrological capacity C=F_Qcdot(-ln P_{rm err}), maximised at ell=1.5 with a 41% gain over the square lattice, quantifies the joint sensitivity--fault-tolerance resource. These results establish a geometric design principle for noise-adaptive quantum sensors and a fully open-source differentiable template extensible to other bosonic code families.

  • 2 authors
·
May 13

Unification of Signal Transform Theory

We unify the discrete Fourier transform (DFT), discrete cosine transform (DCT), Walsh-Hadamard, Haar wavelet, Karhunen-Loève transform, and several others along with their continuous counterparts (Fourier transform, Fourier series, spherical harmonics, fractional Fourier transform) under one representation-theoretic principle: each is the eigenbasis of every covariance invariant under a specific finite or compact group, with columns constructed from the irreducible matrix elements of the group via the Peter-Weyl theorem. The unification rests on the Algebraic Diversity (AD) framework, which identifies the matched group of a covariance as the foundational object of second-order signal processing. The data-dependent KLT emerges as the trivial-matched-group limit; classical transforms emerge as the cyclic, dihedral, elementary abelian, iterated wreath, and hybrid wreath cases. Composition rules cover direct, wreath, and semidirect products. The Reed-Muller and arithmetic transforms appear as related change-of-basis transforms on the matched group of Walsh-Hadamard. A polynomial-time algorithm for matched-group discovery, the DAD-CAD relaxation cast as a generalized eigenvalue problem in double-commutator form, closes the operational loop: the matched group of any empirical covariance is discovered without expert judgment, with noise-aware variants via the commutativity residual δ and algebraic coloring index α for finite-SNR settings. The fractional Fourier transform is treated as the metaplectic SO(2) case with Hermite-Gauss matched basis, and a structural principle relates matched group size inversely to transform resolution. Modern applications (massive-MIMO, graph neural networks, transformer attention, point cloud and 3D vision, brain connectivity, single-cell genomics, quantum informatics) are sketched with their matched groups.

  • 1 authors
·
May 11

DiscoverPhysics: Benchmarking LLMs for Out-of-the-Box Scientific Thinking

Frontier LLMs now perform strongly across a wide range of physics evaluations, but it is hard to disentangle genuine reasoning from recall of established science. We introduce DiscoverPhysics, an interactive benchmark that asks a LLM agent to discover the laws of motion of a simulated world whose physics deliberately deviates from our own. We construct 22 worlds governed by, among others, screened and fractional-power gravity, multi-species couplings, hidden dark-matter-like particles, non-coordinate-free physics, and time-varying interactions. Each world is generated on demand by an N-body simulator, for which the agent proposes several rounds of experiments, observes raw trajectory data, and ultimately submits both a natural-language explanation of the world's physics and a Python implementation of the inferred law. Because solving a world requires the agent to design informative experiments and revise its hypotheses, the benchmark probes long-horizon reasoning over an experimental history. We evaluate submissions along two complementary axes: trajectory MSE on held-out particles and an LLM-judged explanation score following an expert-written rubric assessing conceptual understanding of each world. Across eleven frontier models, we find that the strongest agents pass only half of the worlds and consistently fail on those where latent structure must be uncovered. Open-source models lag substantially behind commercial models, both in their ability to design informative experiments and in extracting conclusions from the data. We further find that good predictive accuracy does not guarantee high explanation quality and that conceptual understanding depends on hypothesis refinement through well-chosen experiments.

  • 7 authors
·
May 24

Algorithm-assisted discovery of an intrinsic order among mathematical constants

In recent decades, a growing number of discoveries in fields of mathematics have been assisted by computer algorithms, primarily for exploring large parameter spaces that humans would take too long to investigate. As computers and algorithms become more powerful, an intriguing possibility arises - the interplay between human intuition and computer algorithms can lead to discoveries of novel mathematical concepts that would otherwise remain elusive. To realize this perspective, we have developed a massively parallel computer algorithm that discovers an unprecedented number of continued fraction formulas for fundamental mathematical constants. The sheer number of formulas discovered by the algorithm unveils a novel mathematical structure that we call the conservative matrix field. Such matrix fields (1) unify thousands of existing formulas, (2) generate infinitely many new formulas, and most importantly, (3) lead to unexpected relations between different mathematical constants, including multiple integer values of the Riemann zeta function. Conservative matrix fields also enable new mathematical proofs of irrationality. In particular, we can use them to generalize the celebrated proof by Ap\'ery for the irrationality of zeta(3). Utilizing thousands of personal computers worldwide, our computer-supported research strategy demonstrates the power of experimental mathematics, highlighting the prospects of large-scale computational approaches to tackle longstanding open problems and discover unexpected connections across diverse fields of science.

  • 9 authors
·
Aug 22, 2023

Finite difference method in prolate spheroidal coordinates for freely suspended spheroidal particles in linear flows of viscous and viscoelastic fluids

A finite difference scheme is used to develop a numerical method to solve the flow of an unbounded viscoelastic fluid with zero to moderate inertia around a prolate spheroidal particle. The equations are written in prolate spheroidal coordinates, and the shape of the particle is exactly resolved as one of the coordinate surfaces representing the inner boundary of the computational domain. As the prolate spheroidal grid is naturally clustered near the particle surface, good resolution is obtained in the regions where the gradients of relevant flow variables are most significant. This coordinate system also allows large domain sizes with a reasonable number of mesh points to simulate unbounded fluid around a particle. Changing the aspect ratio of the inner computational boundary enables simulations of different particle shapes ranging from a sphere to a slender fiber. Numerical studies of the latter particle shape allow testing of slender body theories. The mass and momentum equations are solved with a Schur complement approach allowing us to solve the zero inertia case necessary to isolate the viscoelastic effects. The singularities associated with the coordinate system are overcome using L'Hopital's rule. A straightforward imposition of conditions representing a time-varying combination of linear flows on the outer boundary allows us to study various flows with the same computational domain geometry. {For the special but important case of zero fluid and particle inertia we obtain a novel formulation that satisfies the force- and torque-free constraint in an iteration-free manner.} The numerical method is demonstrated for various flows of Newtonian and viscoelastic fluids around spheres and spheroids (including those with large aspect ratio). Good agreement is demonstrated with existing theoretical and numerical results.

  • 2 authors
·
Oct 9, 2023