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Daily Papers

byAK and the research community

Apr 2

Self Consistent Thermal Resummation: A Case Study of the Phase Transition in 2HDM

An accurate description of the scalar potential at finite temperature is crucial for studying cosmological first-order phase transitions (FOPT) in the early Universe. At finite temperatures, a precise treatment of thermal resummations is essential, as bosonic fields encounter significant infrared issues that can compromise standard perturbative approaches. The Partial Dressing (or the tadpole resummation) method provides a self consistent resummation of higher order corrections, allowing the computation of thermal masses and the effective potential including the proper Boltzmann suppression factors and without relying on any high-temperature approximation. We systematically compare the Partial dressing resummation scheme results with the Parwani and Arnold Espinosa (AE) ones to investigate the thermal phase transition dynamics in the Two-Higgs-Doublet Model (2HDM). Our findings reveal that different resummation prescriptions can significantly alter the nature of the phase transition within the same region of parameter space, confirming the differences that have already been noticed between the Parwani and AE schemes. Notably, the more refined resummation prescription, the Partial Dressing scheme, does not support symmetry non-restoration in 2HDM at high temperatures observed using the AE prescription. Furthermore, we quantify the uncertainties in the stochastic gravitational wave (GW) spectrum from an FOPT due to variations in resummation methods, illustrating their role in shaping theoretical predictions for upcoming GW experiments. Finally, we discuss the capability of the High-Luminosity LHC and proposed GW experiments to probe the FOEWPT-favored region of the parameter space.

  • 3 authors
·
Apr 2, 2025

Scan and Snap: Understanding Training Dynamics and Token Composition in 1-layer Transformer

Transformer architecture has shown impressive performance in multiple research domains and has become the backbone of many neural network models. However, there is limited understanding on how it works. In particular, with a simple predictive loss, how the representation emerges from the gradient training dynamics remains a mystery. In this paper, for 1-layer transformer with one self-attention layer plus one decoder layer, we analyze its SGD training dynamics for the task of next token prediction in a mathematically rigorous manner. We open the black box of the dynamic process of how the self-attention layer combines input tokens, and reveal the nature of underlying inductive bias. More specifically, with the assumption (a) no positional encoding, (b) long input sequence, and (c) the decoder layer learns faster than the self-attention layer, we prove that self-attention acts as a discriminative scanning algorithm: starting from uniform attention, it gradually attends more to distinct key tokens for a specific next token to be predicted, and pays less attention to common key tokens that occur across different next tokens. Among distinct tokens, it progressively drops attention weights, following the order of low to high co-occurrence between the key and the query token in the training set. Interestingly, this procedure does not lead to winner-takes-all, but decelerates due to a phase transition that is controllable by the learning rates of the two layers, leaving (almost) fixed token combination. We verify this \emph{scan and snap} dynamics on synthetic and real-world data (WikiText).

  • 4 authors
·
May 25, 2023

Increasing Liquid State Machine Performance with Edge-of-Chaos Dynamics Organized by Astrocyte-modulated Plasticity

The liquid state machine (LSM) combines low training complexity and biological plausibility, which has made it an attractive machine learning framework for edge and neuromorphic computing paradigms. Originally proposed as a model of brain computation, the LSM tunes its internal weights without backpropagation of gradients, which results in lower performance compared to multi-layer neural networks. Recent findings in neuroscience suggest that astrocytes, a long-neglected non-neuronal brain cell, modulate synaptic plasticity and brain dynamics, tuning brain networks to the vicinity of the computationally optimal critical phase transition between order and chaos. Inspired by this disruptive understanding of how brain networks self-tune, we propose the neuron-astrocyte liquid state machine (NALSM) that addresses under-performance through self-organized near-critical dynamics. Similar to its biological counterpart, the astrocyte model integrates neuronal activity and provides global feedback to spike-timing-dependent plasticity (STDP), which self-organizes NALSM dynamics around a critical branching factor that is associated with the edge-of-chaos. We demonstrate that NALSM achieves state-of-the-art accuracy versus comparable LSM methods, without the need for data-specific hand-tuning. With a top accuracy of 97.61% on MNIST, 97.51% on N-MNIST, and 85.84% on Fashion-MNIST, NALSM achieved comparable performance to current fully-connected multi-layer spiking neural networks trained via backpropagation. Our findings suggest that the further development of brain-inspired machine learning methods has the potential to reach the performance of deep learning, with the added benefits of supporting robust and energy-efficient neuromorphic computing on the edge.

  • 2 authors
·
Oct 26, 2021

Fluctuations and correlations in chemical reaction kinetics and population dynamics

This chapter provides a pedagogical introduction and overview of spatial and temporal correlation and fluctuation effects resulting from the fundamentally stochastic kinetics underlying chemical reactions and the dynamics of populations or epidemics. After reviewing the assumptions and mean-field type approximations involved in the construction of chemical rate equations for uniform reactant densities, we first discuss spatial clustering in birth-death systems, where non-linearities are introduced through either density-limiting pair reactions, or equivalently via local imposition of finite carrying capacities. The competition of offspring production, death, and non-linear inhibition induces a population extinction threshold, which represents a non-equilibrium phase transition that separates active from absorbing states. This continuous transition is characterized by the universal scaling exponents of critical directed percolation clusters. Next we focus on the emergence of depletion zones in single-species annihilation processes and spatial population segregation with the associated reaction fronts in two-species pair annihilation. These strong (anti-)correlation effects are dynamically generated by the underlying stochastic kinetics. Finally, we address noise-induced and fluctuation-stabilized spatio-temporal patterns in basic predator-prey systems, exemplified by spreading activity fronts in the two-species Lotka-Volterra model as well as spiral structures in the May-Leonard variant of cyclically competing three-species systems akin to rock-paper-scissors games.

  • 1 authors
·
Jul 3, 2018

M$^3$-VOS: Multi-Phase, Multi-Transition, and Multi-Scenery Video Object Segmentation

Intelligent robots need to interact with diverse objects across various environments. The appearance and state of objects frequently undergo complex transformations depending on the object properties, e.g., phase transitions. However, in the vision community, segmenting dynamic objects with phase transitions is overlooked. In light of this, we introduce the concept of phase in segmentation, which categorizes real-world objects based on their visual characteristics and potential morphological and appearance changes. Then, we present a new benchmark, Multi-Phase, Multi-Transition, and Multi-Scenery Video Object Segmentation (M^3-VOS), to verify the ability of models to understand object phases, which consists of 479 high-resolution videos spanning over 10 distinct everyday scenarios. It provides dense instance mask annotations that capture both object phases and their transitions. We evaluate state-of-the-art methods on M^3-VOS, yielding several key insights. Notably, current appearance-based approaches show significant room for improvement when handling objects with phase transitions. The inherent changes in disorder suggest that the predictive performance of the forward entropy-increasing process can be improved through a reverse entropy-reducing process. These findings lead us to propose ReVOS, a new plug-andplay model that improves its performance by reversal refinement. Our data and code will be publicly available at https://zixuan-chen.github.io/M-cube-VOS.github.io/.

  • 7 authors
·
Dec 18, 2024

Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr$_2$RuO$_4$

Electron-electron (e-e) and electron-phonon (e-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles e-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of e-e and e-ph interactions in correlated materials. We compute the e-ph self-energy using the DMFT electron Green's function, and combine it with the e-e self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the e-ph and e-e contributions to the resistivity and spectral functions in the correlated metal Sr_2RuO_4. In this material, our results show that e-e interactions dominate transport and spectral broadening in the temperature range we study (50-310~K), while e-ph interactions are relatively weak and account for only sim10\% of the experimental resistivity. We also compute effective scattering rates, and find that the e-e interactions result in scattering several times greater than the Planckian value k_BT, whereas e-ph interactions are associated with scattering rates lower than k_BT. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with e-ph interactions in a consistent way, advancing quantitative studies of correlated materials.

  • 5 authors
·
Apr 13, 2023

Simulating 2+1D Lattice Quantum Electrodynamics at Finite Density with Neural Flow Wavefunctions

We present a neural flow wavefunction, Gauge-Fermion FlowNet, and use it to simulate 2+1D lattice compact quantum electrodynamics with finite density dynamical fermions. The gauge field is represented by a neural network which parameterizes a discretized flow-based transformation of the amplitude while the fermionic sign structure is represented by a neural net backflow. This approach directly represents the U(1) degree of freedom without any truncation, obeys Guass's law by construction, samples autoregressively avoiding any equilibration time, and variationally simulates Gauge-Fermion systems with sign problems accurately. In this model, we investigate confinement and string breaking phenomena in different fermion density and hopping regimes. We study the phase transition from the charge crystal phase to the vacuum phase at zero density, and observe the phase seperation and the net charge penetration blocking effect under magnetic interaction at finite density. In addition, we investigate a magnetic phase transition due to the competition effect between the kinetic energy of fermions and the magnetic energy of the gauge field. With our method, we further note potential differences on the order of the phase transitions between a continuous U(1) system and one with finite truncation. Our state-of-the-art neural network approach opens up new possibilities to study different gauge theories coupled to dynamical matter in higher dimensions.

  • 4 authors
·
Dec 14, 2022

Body-Reservoir Governance in Repeated Games: Embodied Decision-Making, Dynamic Sentinel Adaptation, and Complexity-Regularized Optimization

Standard game theory explains cooperation in repeated games through conditional strategies such as Tit-for-Tat (TfT), but these require continuous computation that imposes physical costs on embodied agents. We propose a three-layer Body-Reservoir Governance (BRG) architecture: (1) a body reservoir (echo state network) whose d-dimensional state performs implicit inference over interaction history, serving as both decision-maker and anomaly detector, (2) a cognitive filter providing costly strategic tools activated on demand, and (3) a metacognitive governance layer with receptivity parameter αin [0,1]. At full body governance (α=1), closed-loop dynamics satisfy a self-consistency equation: cooperation is expressed as the reservoir's fixed point, not computed. Strategy complexity cost is defined as the KL divergence between the reservoir's state distribution and its habituated baseline. Body governance reduces this cost, with action variance decreasing up to 1600times with dimension d. A dynamic sentinel generates a composite discomfort signal from the reservoir's own state, driving adaptive α(t): near baseline during cooperation, rapidly dropping upon defection to activate cognitive retaliation. Overriding the body incurs thermodynamic cost proportional to internal state distortion. The sentinel achieves the highest payoff across all conditions, outperforming static body governance, TfT, and EMA baselines. A dimension sweep (d in {5,ldots,100}) shows implicit inference scales with bodily richness (23times to 1600times variance reduction), attributable to reservoir dynamics. A phase diagram in (d, τ_{env}) space reveals governance regime transitions near d approx 20. The framework reinterprets cooperation as the minimum-dissipation response of an adapted dynamical system -- emergent from embodied dynamics rather than computed.

  • 1 authors
·
Feb 24

A Model Zoo on Phase Transitions in Neural Networks

Using the weights of trained Neural Network (NN) models as data modality has recently gained traction as a research field - dubbed Weight Space Learning (WSL). Multiple recent works propose WSL methods to analyze models, evaluate methods, or synthesize weights. Weight space learning methods require populations of trained models as datasets for development and evaluation. However, existing collections of models - called `model zoos' - are unstructured or follow a rudimentary definition of diversity. In parallel, work rooted in statistical physics has identified phases and phase transitions in NN models. Models are homogeneous within the same phase but qualitatively differ from one phase to another. We combine the idea of `model zoos' with phase information to create a controlled notion of diversity in populations. We introduce 12 large-scale zoos that systematically cover known phases and vary over model architecture, size, and datasets. These datasets cover different modalities, such as computer vision, natural language processing, and scientific ML. For every model, we compute loss landscape metrics and validate full coverage of the phases. With this dataset, we provide the community with a resource with a wide range of potential applications for WSL and beyond. Evidence suggests the loss landscape phase plays a role in applications such as model training, analysis, or sparsification. We demonstrate this in an exploratory study of the downstream methods like transfer learning or model weights averaging.

  • 6 authors
·
Apr 25, 2025 2

Early warning signals: The charted and uncharted territories

The realization that complex systems such as ecological communities can collapse or shift regimes suddenly and without rapid external forcing poses a serious challenge to our understanding and management of the natural world. The potential to identify early warning signals that would allow researchers and managers to predict such events before they happen has therefore been an invaluable discovery that offers a way forward in spite of such seemingly unpredictable behavior. Research into early warning signals has demonstrated that it is possible to define and detect such early warning signals in advance of a transition in certain contexts. Here we describe the pattern emerging as research continues to explore just how far we can generalize these results. A core of examples emerges that shares three properties: the phenomenon of rapid regime shifts, a pattern of 'critical slowing down' that can be used to detect the approaching shift, and a mechanism of bifurcation driving the sudden change. As research has expanded beyond these core examples, it is becoming clear that not all systems that show regime shifts exhibit critical slowing down, or vice versa. Even when systems exhibit critical slowing down, statistical detection is a challenge. We review the literature that explores these edge cases and highlight the need for (a) new early warning behaviors that can be used in cases where rapid shifts do not exhibit critical slowing down, (b) the development of methods to identify which behavior might be an appropriate signal when encountering a novel system; bearing in mind that a positive indication for some systems is a negative indication in others, and (c) statistical methods that can distinguish between signatures of early warning behaviors and noise.

  • 3 authors
·
May 29, 2013

Protein Language Model Embeddings Improve Generalization of Implicit Transfer Operators

Molecular dynamics (MD) is a central computational tool in physics, chemistry, and biology, enabling quantitative prediction of experimental observables as expectations over high-dimensional molecular distributions such as Boltzmann distributions and transition densities. However, conventional MD is fundamentally limited by the high computational cost required to generate independent samples. Generative molecular dynamics (GenMD) has recently emerged as an alternative, learning surrogates of molecular distributions either from data or through interaction with energy models. While these methods enable efficient sampling, their transferability across molecular systems is often limited. In this work, we show that incorporating auxiliary sources of information can improve the data efficiency and generalization of transferable implicit transfer operators (TITO) for molecular dynamics. We find that coarse-grained TITO models are substantially more data-efficient than Boltzmann Emulators, and that incorporating protein language model (pLM) embeddings further improves out-of-distribution generalization. Our approach, PLaTITO, achieves state-of-the-art performance on equilibrium sampling benchmarks for out-of-distribution protein systems, including fast-folding proteins. We further study the impact of additional conditioning signals -- such as structural embeddings, temperature, and large-language-model-derived embeddings -- on model performance.

  • 4 authors
·
Feb 11

Transition Path Sampling with Improved Off-Policy Training of Diffusion Path Samplers

Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamics (MD) simulations are computationally infeasible because of the high energy barriers that separate these states. Although recent machine learning techniques are proposed to sample rare events, they are often limited to simple systems and rely on collective variables (CVs) derived from costly domain expertise. In this paper, we introduce a novel approach that trains diffusion path samplers (DPS) to address the transition path sampling (TPS) problem without requiring CVs. We reformulate the problem as an amortized sampling from the transition path distribution by minimizing the log-variance divergence between the path distribution induced by DPS and the transition path distribution. Based on the log-variance divergence, we propose learnable control variates to reduce the variance of gradient estimators and the off-policy training objective with replay buffers and simulated annealing techniques to improve sample efficiency and diversity. We also propose a scale-based equivariant parameterization of the bias forces to ensure scalability for large systems. We extensively evaluate our approach, termed TPS-DPS, on a synthetic system, small peptide, and challenging fast-folding proteins, demonstrating that it produces more realistic and diverse transition pathways than existing baselines.

  • 5 authors
·
May 30, 2024

Continual Model-Based Reinforcement Learning with Hypernetworks

Effective planning in model-based reinforcement learning (MBRL) and model-predictive control (MPC) relies on the accuracy of the learned dynamics model. In many instances of MBRL and MPC, this model is assumed to be stationary and is periodically re-trained from scratch on state transition experience collected from the beginning of environment interactions. This implies that the time required to train the dynamics model - and the pause required between plan executions - grows linearly with the size of the collected experience. We argue that this is too slow for lifelong robot learning and propose HyperCRL, a method that continually learns the encountered dynamics in a sequence of tasks using task-conditional hypernetworks. Our method has three main attributes: first, it includes dynamics learning sessions that do not revisit training data from previous tasks, so it only needs to store the most recent fixed-size portion of the state transition experience; second, it uses fixed-capacity hypernetworks to represent non-stationary and task-aware dynamics; third, it outperforms existing continual learning alternatives that rely on fixed-capacity networks, and does competitively with baselines that remember an ever increasing coreset of past experience. We show that HyperCRL is effective in continual model-based reinforcement learning in robot locomotion and manipulation scenarios, such as tasks involving pushing and door opening. Our project website with videos is at this link https://rvl.cs.toronto.edu/blog/2020/hypercrl

  • 4 authors
·
Sep 24, 2020

Interplay between thermal and compositional gradients decides the microstructure during thermomigration: a phase-field study

The presence of thermal gradients in alloys often leads to non-uniformity in concentration profiles, which can induce the thermomigration of microstructural features such as precipitates. To investigate such microstructural changes, we present a phase-field model that incorporates coupling between concentration and thermal gradients. First, we simulated the evolution of non-uniform concentration profiles in the single-phase regions of Fe-C and Fe-N alloy systems due to imposed thermal gradients. To validate our model with the classical experiments performed by Darken and Oriani, we studied the evolution of spatially varying concentration profiles where thermal gradients encompass single-phase and two-phase regions. We developed a parameterized thermodynamic description of the two-phase region of a binary alloy to systematically study the effect of interactions between chemically-driven and thermal gradient-driven diffusion of solute on the evolution of precipitates. Our simulations show how thermal gradient, precipitate size, and interparticle distance influence the migration and associated morphological changes of precipitates. The composition profiles and migration rates obtained from single-particle simulations show an exact match with our analytical model. We use twoparticle simulations to show conditions under which thermomigration induces the growth of the smaller particle and shrinkage of the larger one in contrast to the isothermal Ostwald ripening behavior. Our multiparticle simulations show similar behavior during coarsening. Moreover, in the presence of a thermal gradient, there is a shift in the center of mass of the precipitates towards the high-temperature region. Thus, our study offers new insights into the phenomena of microstructure evolution in the presence of thermal gradient.

  • 4 authors
·
Jun 2, 2024

Ergotropy and Capacity Optimization in Heisenberg Spin Chain Quantum Batteries

This study examines the performance of finite spin quantum batteries (QBs) using Heisenberg spin models with Dzyaloshinsky-Moriya (DM) and Kaplan--Shekhtman--Entin-Wohlman--Aharony (KSEA) interactions. The QBs are modeled as interacting quantum spins in local inhomogeneous magnetic fields, inducing variable Zeeman splitting. We derive analytical expressions for the maximal extractable work, ergotropy and the capacity of QBs, as recently examined by Yang et al. [Phys. Rev. Lett. 131, 030402 (2023)]. These quantities are analytically linked through certain quantum correlations, as posited in the aforementioned study. Different Heisenberg spin chain models exhibit distinct behaviors under varying conditions, emphasizing the importance of model selection for optimizing QB performance. In antiferromagnetic (AFM) systems, maximum ergotropy occurs with a Zeeman splitting field applied to either spin, while ferromagnetic (FM) systems benefit from a uniform Zeeman field. Temperature significantly impacts QB performance, with ergotropy in the AFM case being generally more robust against temperature increases compared to the FM case. Incorporating DM and KSEA couplings can significantly enhance the capacity and ergotropy extraction of QBs. However, there exists a threshold beyond which additional increases in these interactions cause a sharp decline in capacity and ergotropy. This behavior is influenced by temperature and quantum coherence, which signal the occurrence of a sudden phase transition. The resource theory of quantum coherence proposed by Baumgratz et al. [Phys. Rev. Lett. 113, 140401 (2014)] plays a crucial role in enhancing ergotropy and capacity. However, ergotropy is limited by both the system's capacity and the amount of coherence. These findings support the theoretical framework of spin-based QBs and may benefit future research on quantum energy storage devices.

  • 8 authors
·
Jul 31, 2024

Information Theory and Statistical Mechanics Revisited

The statistical mechanics of Gibbs is a juxtaposition of subjective, probabilistic ideas on the one hand and objective, mechanical ideas on the other. In this paper, we follow the path set out by Jaynes, including elements added subsequently to that original work, to explore the consequences of the purely statistical point of view. We show how standard methods in the equilibrium theory could have been derived simply from a description of the available problem information. In addition, our presentation leads to novel insights into questions associated with symmetry and non-equilibrium statistical mechanics. Two surprising consequences to be explored in further work are that (in)distinguishability factors are automatically predicted from the problem formulation and that a quantity related to the thermodynamic entropy production is found by considering information loss in non-equilibrium processes. Using the problem of ion channel thermodynamics as an example, we illustrate the idea of building up complexity by successively adding information to create progressively more complex descriptions of a physical system. Our result is that such statistical mechanical descriptions can be used to create transparent, computable, experimentally-relevant models that may be informed by more detailed atomistic simulations. We also derive a theory for the kinetic behavior of this system, identifying the nonequilibrium `process' free energy functional. The Gibbs relation for this functional is a fluctuation-dissipation theorem applicable arbitrarily far from equilibrium, that captures the effect of non-local and time-dependent behavior from transient driving forces. Based on this work, it is clear that statistical mechanics is a general tool for constructing the relationships between constraints on system information.

  • 3 authors
·
May 27, 2011

Time evolution of the Boltzmann entropy for a nonequilibrium dilute gas

We investigate the time evolution of the Boltzmann entropy of a dilute gas of N particles, N>>1, as it undergoes a free expansion doubling its volume. The microstate of the system, a point in the 4N dimensional phase space, changes in time via Hamiltonian dynamics. Its entropy, at any time t, is given by the logarithm of the phase space volume of all the microstates giving rise to its macrostate at time t. The macrostates that we consider are defined by coarse graining the one-particle phase space into cells Δ_α. The initial and final macrostates of the system are equilibrium states in volumes V and 2V, with the same energy E and particle number N. Their entropy per particle is given, for sufficiently large systems, by the thermodynamic entropy as a function of the particle and energy density, whose leading term is independent of the size of the Δ_α. The intermediate (non-equilibrium) entropy does however depend on the size of the cells Δ_α. Its change with time is due to (i) dispersal in physical space from free motion and to (ii) the collisions between particles which change their velocities. The former depends strongly on the size of the velocity coarse graining Δv: it produces entropy at a rate proportional to Δv. This dependence is investigated numerically and analytically for a dilute two-dimensional gas of hard discs. It becomes significant when the mean free path between collisions is of the same order or larger than the length scale of the initial spatial inhomogeneity. In the opposite limit, the rate of entropy production is essentially independent of Δv and is given by the Boltzmann equation for the limit Δvrightarrow 0. We show that when both processes are active the time dependence of the entropy has a scaling form involving the ratio of the rates of its production by the two processes.

  • 4 authors
·
Mar 12, 2024

First Order Quantum Phase Transition in the Hybrid Metal-Mott Insulator Transition Metal Dichalcogenide 4Hb-TaS2

Coupling together distinct correlated and topologically non-trivial electronic phases of matter can potentially induce novel electronic orders and phase transitions among them. Transition metal dichalcogenide compounds serve as a bedrock for exploration of such hybrid systems. They host a variety of exotic electronic phases and their Van der Waals nature enables to admix them, either by exfoliation and stacking or by stoichiometric growth, and thereby induce novel correlated complexes. Here we investigate the compound 4Hb-TaS_2 that interleaves the Mott-insulating state of 1T-TaS_2 and the putative spin liquid it hosts together with the metallic state of 2H-TaS_2 and the low temperature superconducting phase it harbors. We reveal a thermodynamic phase diagram that hosts a first order quantum phase transition between a correlated Kondo cluster state and a flat band state in which the Kondo cluster becomes depleted. We demonstrate that this intrinsic transition can be induced by an electric field and temperature as well as by manipulation of the interlayer coupling with the probe tip, hence allowing to reversibly toggle between the Kondo cluster and the flat band states. The phase transition is manifested by a discontinuous change of the complete electronic spectrum accompanied by hysteresis and low frequency noise. We find that the shape of the transition line in the phase diagram is determined by the local compressibility and the entropy of the two electronic states. Our findings set such heterogeneous structures as an exciting platform for systematic investigation and manipulation of Mott-metal transitions and strongly correlated phases and quantum phase transitions therein.

  • 11 authors
·
Mar 2, 2023

Ferromagnetic ordering in mazelike stripe liquid of a dipolar six-state clock model

We present a comprehensive numerical study of a six-state clock model with a long-range dipolar type interaction. This model is motivated by the ferroelectric orders in the multiferroic hexagonal manganites. At low temperatures, trimerization of local atomic structures leads to six distinct but energetically degenerate structural distortion, which can be modeled by a six-state clock model. Moreover, the atomic displacements in the trimerized state further produce a local electric polarization whose sign depends on whether the clock variable is even or odd. These induced electric dipoles, which can be modeled by emergent Ising degrees of freedom, interact with each other via long-range dipolar interactions. Extensive Monte Carlo simulations are carried out to investigate low temperature phases resulting from the competing interactions. Upon lowering temperature, the system undergoes two Berezinskii-Kosterlitz-Thouless (BKT) transitions, characteristic of the standard six-state clock model in two dimensions. The dipolar interaction between emergent Ising spins induces a first-order transition into a ground state characterized by a three-fold degenerate stripe order. The intermediate phase between the discontinuous and the second BKT transition corresponds to a maze-like hexagonal liquid with short-range stripe ordering. Moreover, this intermediate phase also exhibits an unusual ferromagnetic order with two adjacent clock variables occupying the two types of stripes of the labyrinthine pattern.

  • 3 authors
·
Dec 12, 2024

Mamba Integrated with Physics Principles Masters Long-term Chaotic System Forecasting

Long-term forecasting of chaotic systems from short-term observations remains a fundamental and underexplored challenge due to the intrinsic sensitivity to initial conditions and the complex geometry of strange attractors. Existing approaches often rely on long-term training data or focus on short-term sequence correlations, struggling to maintain predictive stability and dynamical coherence over extended horizons. We propose PhyxMamba, a novel framework that integrates a Mamba-based state-space model with physics-informed principles to capture the underlying dynamics of chaotic systems. By reconstructing the attractor manifold from brief observations using time-delay embeddings, PhyxMamba extracts global dynamical features essential for accurate forecasting. Our generative training scheme enables Mamba to replicate the physical process, augmented by multi-token prediction and attractor geometry regularization for physical constraints, enhancing prediction accuracy and preserving key statistical invariants. Extensive evaluations on diverse simulated and real-world chaotic systems demonstrate that PhyxMamba delivers superior long-term forecasting and faithfully captures essential dynamical invariants from short-term data. This framework opens new avenues for reliably predicting chaotic systems under observation-scarce conditions, with broad implications across climate science, neuroscience, epidemiology, and beyond. Our code is open-source at https://github.com/tsinghua-fib-lab/PhyxMamba.

  • 5 authors
·
May 29, 2025

Foundation Inference Models for Markov Jump Processes

Markov jump processes are continuous-time stochastic processes which describe dynamical systems evolving in discrete state spaces. These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial. In this work we introduce a methodology for zero-shot inference of Markov jump processes (MJPs), on bounded state spaces, from noisy and sparse observations, which consists of two components. First, a broad probability distribution over families of MJPs, as well as over possible observation times and noise mechanisms, with which we simulate a synthetic dataset of hidden MJPs and their noisy observation process. Second, a neural network model that processes subsets of the simulated observations, and that is trained to output the initial condition and rate matrix of the target MJP in a supervised way. We empirically demonstrate that one and the same (pretrained) model can infer, in a zero-shot fashion, hidden MJPs evolving in state spaces of different dimensionalities. Specifically, we infer MJPs which describe (i) discrete flashing ratchet systems, which are a type of Brownian motors, and the conformational dynamics in (ii) molecular simulations, (iii) experimental ion channel data and (iv) simple protein folding models. What is more, we show that our model performs on par with state-of-the-art models which are finetuned to the target datasets.

  • 5 authors
·
Jun 10, 2024

Physics-guided Deep Markov Models for Learning Nonlinear Dynamical Systems with Uncertainty

In this paper, we propose a probabilistic physics-guided framework, termed Physics-guided Deep Markov Model (PgDMM). The framework targets the inference of the characteristics and latent structure of nonlinear dynamical systems from measurement data, where exact inference of latent variables is typically intractable. A recently surfaced option pertains to leveraging variational inference to perform approximate inference. In such a scheme, transition and emission functions of the system are parameterized via feed-forward neural networks (deep generative models). However, due to the generalized and highly versatile formulation of neural network functions, the learned latent space often lacks physical interpretation and structured representation. To address this, we bridge physics-based state space models with Deep Markov Models, thus delivering a hybrid modeling framework for unsupervised learning and identification of nonlinear dynamical systems. The proposed framework takes advantage of the expressive power of deep learning, while retaining the driving physics of the dynamical system by imposing physics-driven restrictions on the side of the latent space. We demonstrate the benefits of such a fusion in terms of achieving improved performance on illustrative simulation examples and experimental case studies of nonlinear systems. Our results indicate that the physics-based models involved in the employed transition and emission functions essentially enforce a more structured and physically interpretable latent space, which is essential for enhancing and generalizing the predictive capabilities of deep learning-based models.

  • 4 authors
·
Oct 16, 2021

Mechanistic Interpretability of RNNs emulating Hidden Markov Models

Recurrent neural networks (RNNs) provide a powerful approach in neuroscience to infer latent dynamics in neural populations and to generate hypotheses about the neural computations underlying behavior. However, past work has focused on relatively simple, input-driven, and largely deterministic behaviors - little is known about the mechanisms that would allow RNNs to generate the richer, spontaneous, and potentially stochastic behaviors observed in natural settings. Modeling with Hidden Markov Models (HMMs) has revealed a segmentation of natural behaviors into discrete latent states with stochastic transitions between them, a type of dynamics that may appear at odds with the continuous state spaces implemented by RNNs. Here we first show that RNNs can replicate HMM emission statistics and then reverse-engineer the trained networks to uncover the mechanisms they implement. In the absence of inputs, the activity of trained RNNs collapses towards a single fixed point. When driven by stochastic input, trajectories instead exhibit noise-sustained dynamics along closed orbits. Rotation along these orbits modulates the emission probabilities and is governed by transitions between regions of slow, noise-driven dynamics connected by fast, deterministic transitions. The trained RNNs develop highly structured connectivity, with a small set of "kick neurons" initiating transitions between these regions. This mechanism emerges during training as the network shifts into a regime of stochastic resonance, enabling it to perform probabilistic computations. Analyses across multiple HMM architectures - fully connected, cyclic, and linear-chain - reveal that this solution generalizes through the modular reuse of the same dynamical motif, suggesting a compositional principle by which RNNs can emulate complex discrete latent dynamics.

  • 5 authors
·
Oct 29, 2025

Limits and Powers of Koopman Learning

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.

  • 3 authors
·
Jul 8, 2024

DyFraNet: Forecasting and Backcasting Dynamic Fracture Mechanics in Space and Time Using a 2D-to-3D Deep Neural Network

The dynamics of materials failure is one of the most critical phenomena in a range of scientific and engineering fields, from healthcare to structural materials to transportation. In this paper we propose a specially designed deep neural network, DyFraNet, which can predict dynamic fracture behaviors by identifying a complete history of fracture propagation - from cracking onset, as a crack grows through the material, modeled as a series of frames evolving over time and dependent on each other. Furthermore, this model can not only forecast future fracture processes but also backcast to elucidate the past fracture history. In this scenario, once provided with the outcome of a fracture event, the model will elucidate past events that led to this state and will predict the future evolution of the failure process. By comparing the predicted results with atomistic-level simulations and theory, we show that DyFraNet can capture dynamic fracture mechanics by accurately predicting how cracks develop over time, including measures such as the crack speed, as well as when cracks become unstable. We use GradCAM to interpret how DyFraNet perceives the relationship between geometric conditions and fracture dynamics and we find DyFraNet pays special attention to the areas around crack tips, which have a critical influence in the early stage of fracture propagation. In later stages, the model pays increased attention to the existing or newly formed damage distribution in the material. The proposed approach offers significant potential to accelerate the exploration of the dynamics in material design against fracture failures and can be beneficially adapted for all kinds of dynamical engineering problems.

  • 2 authors
·
Nov 15, 2022

Chaos as an interpretable benchmark for forecasting and data-driven modelling

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

  • 1 authors
·
Oct 11, 2021

Bulk Modulus along Jamming Transition Lines of Bidisperse Granular Packings

We present 3D DEM simulations of bidisperse granular packings to investigate their jamming densities, phi_J, and dimensionless bulk moduli, K, as a function of the size ratio, delta, and the concentration of small particles, X_{mathrm S}. We determine the partial and total bulk moduli for each packing and report the jamming transition diagram, i.e., the density or volume fraction marking both the first and second transitions of the system. At a large enough size difference, e.g., delta le 0.22, X^{*}_{mathrm S} divides the diagram with most small particles either non-jammed or jammed jointly with large ones. We find that the bulk modulus K jumps at X^{*}_{mathrm S}(delta = 0.15) approx 0.21, at the maximum jamming density, where both particle species mix most efficiently, while for X_{mathrm S} < X^{*}_{mathrm S} K is decoupled in two scenarios as a result of the first and second jamming transition. Along the second transition, K rises relative to the values found at the first transition, however, is still small compared to K at X^{*}_{mathrm S}. While the first transition is sharp, the second is smooth, carried by small-large interactions, while the small-small contacts display a transition. This demonstrates that for low enough delta and X_{mathrm S}, the jamming of small particles indeed impacts the internal resistance of the system. Our new results will allow tuning the bulk modulus K or other properties, such as the wave speed, by choosing specific sizes and concentrations based on a better understanding of whether small particles contribute to the jammed structure or not, and how the micromechanical structure behaves at either transition.

  • 4 authors
·
Mar 3, 2021

dewi-kadita: A Python Library for Idealized Fish Schooling Simulation with Entropy-Based Diagnostics

Collective motion in fish schools exemplifies emergent self-organization in active matter systems, yet computational tools for simulating and analyzing these dynamics remain fragmented across research groups. We present dewi-kadita, an open-source Python library implementing the three-dimensional Couzin zone-based model with comprehensive entropy diagnostics tailored for marine collective behavior research. The library introduces seven information-theoretic metrics -- school cohesion entropy, polarization entropy, depth stratification entropy, angular momentum entropy, nearest-neighbor entropy, velocity correlation entropy, and school shape entropy -- that characterize distinct organizational features inaccessible to classical order parameters. These metrics combine into an Oceanic Schooling Index (OSI) providing a single scalar measure of collective disorder. Validation across four canonical configurations (swarm, torus, dynamic parallel, highly parallel) confirms correct reproduction of known phase behaviors: the swarm maintains disorder with polarization P < 0.1 and OSI approx 0.71, while the highly parallel state achieves P = 0.998 with OSI = 0.24 and velocity correlation entropy vanishing to zero. The entropy framework successfully discriminates the torus and dynamic parallel configurations that exhibit comparable order parameter magnitudes through different organizational mechanisms. Numba just-in-time (JIT) compilation accelerates pairwise interaction calculations by 10--100times, enabling simulations of 150--250 agents over 1000--2000 time steps within five minutes on standard workstation hardware. NetCDF4 output ensures interoperability with oceanographic analysis tools. The library addresses the need for standardized, reproducible infrastructure in collective behavior modeling analogous to established molecular dynamics codes.

Tides on Lava Worlds: Application to Close-in Exoplanets and the Early Earth-Moon System

Understanding the physics of planetary magma oceans has been the subject of growing efforts, in light of the increasing abundance of Solar system samples and extrasolar surveys. A rocky planet harboring such an ocean is likely to interact tidally with its host star, planetary companions, or satellites. To date, however, models of the tidal response and heat generation of magma oceans have been restricted to the framework of weakly viscous solids, ignoring the dynamical fluid behavior of the ocean beyond a critical melt fraction. Here we provide a handy analytical model that accommodates this phase transition, allowing for a physical estimation of the tidal response of lava worlds. We apply the model in two settings: The tidal history of the early Earth-Moon system in the aftermath of the giant impact; and the tidal interplay between short-period exoplanets and their host stars. For the former, we show that the fluid behavior of the Earth's molten surface drives efficient early Lunar recession to {sim} 25 Earth radii within 10^4{-} 10^5 years, in contrast with earlier predictions. For close-in exoplanets, we report on how their molten surfaces significantly change their spin-orbit dynamics, allowing them to evade spin-orbit resonances and accelerating their track towards tidal synchronization from a Gyr to Myr timescale. Moreover, we re-evaluate the energy budgets of detected close-in exoplanets, highlighting how the surface thermodynamics of these planets are likely controlled by enhanced, fluid-driven tidal heating, rather than vigorous insolation, and how this regime change substantially alters predictions for their surface temperatures.

  • 5 authors
·
Dec 10, 2024

Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the computational cost of accurate interatomic forces required for solving the equations of motion. Despite their success, however, these machine learning interatomic potentials (MLIPs) are still bound to small time-steps. In this work, we introduce TrajCast, a transferable and data-efficient framework based on autoregressive equivariant message passing networks that directly updates atomic positions and velocities lifting the constraints imposed by traditional numerical integration. We benchmark our framework across various systems, including a small molecule, crystalline material, and bulk liquid, demonstrating excellent agreement with reference MD simulations for structural, dynamical, and energetic properties. Depending on the system, TrajCast allows for forecast intervals up to 30times larger than traditional MD time-steps, generating over 15 ns of trajectory data per day for a solid with more than 4,000 atoms. By enabling efficient large-scale simulations over extended timescales, TrajCast can accelerate materials discovery and explore physical phenomena beyond the reach of traditional simulations and experiments. An open-source implementation of TrajCast is accessible under https://github.com/IBM/trajcast.

  • 6 authors
·
Mar 31, 2025

Emergence of Hidden Capabilities: Exploring Learning Dynamics in Concept Space

Modern generative models demonstrate impressive capabilities, likely stemming from an ability to identify and manipulate abstract concepts underlying their training data. However, fundamental questions remain: what determines the concepts a model learns, the order in which it learns them, and its ability to manipulate those concepts? To address these questions, we propose analyzing a model's learning dynamics via a framework we call the concept space, where each axis represents an independent concept underlying the data generating process. By characterizing learning dynamics in this space, we identify how the speed at which a concept is learned, and hence the order of concept learning, is controlled by properties of the data we term concept signal. Further, we observe moments of sudden turns in the direction of a model's learning dynamics in concept space. Surprisingly, these points precisely correspond to the emergence of hidden capabilities, i.e., where latent interventions show the model possesses the capability to manipulate a concept, but these capabilities cannot yet be elicited via naive input prompting. While our results focus on synthetically defined toy datasets, we hypothesize a general claim on emergence of hidden capabilities may hold: generative models possess latent capabilities that emerge suddenly and consistently during training, though a model might not exhibit these capabilities under naive input prompting.

  • 5 authors
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Jun 27, 2024

Preliminary sonification of ENSO using traditional Javanese gamelan scales

Sonification -- the mapping of data to non-speech audio -- offers an underexplored channel for representing complex dynamical systems. We treat El Niño-Southern Oscillation (ENSO), a canonical example of low-dimensional climate chaos, as a test case for culturally-situated sonification evaluated through complex systems diagnostics. Using parameter-mapping sonification of the Niño 3.4 sea surface temperature anomaly index (1870--2024), we encode ENSO variability into two traditional Javanese gamelan pentatonic systems (pelog and slendro) across four composition strategies, then analyze the resulting audio as trajectories in a two-dimensional acoustic phase space. Recurrence-based diagnostics, convex hull geometry, and coupling analysis reveal that the sonification pipeline preserves key dynamical signatures: alternating modes produce the highest trajectory recurrence rates, echoing ENSO's quasi-periodicity; layered polyphonic modes explore the broadest phase space regions; and the two scale families induce qualitatively distinct coupling regimes between spectral brightness and energy -- predominantly anti-phase in pelog but near-independent in slendro. Phase space trajectory analysis provides a rigorous geometric framework for comparing sonification designs within a complex systems context. Perceptual validation remains necessary; we contribute the dynamical systems methodology for evaluating such mappings.

Observing the Rosensweig instability of a quantum ferrofluid

Ferrofluids show unusual hydrodynamic effects due to the magnetic nature of their constituents. For increasing magnetization a classical ferrofluid undergoes a Rosensweig instability and creates self-organized ordered surface structures or droplet crystals. A Bose-Einstein condensate with strong dipolar interactions is a quantum ferrofluid that also shows superfluidity. The field of dipolar quantum gases is motivated by the search for new phases that break continuous symmetries. The simultaneous breaking of continuous symmetries like the phase invariance for the superfluid state and the translational symmetry for a crystal provides the basis of novel states of matter. However, interaction-induced crystallization in a superfluid has not been observed. Here we use in situ imaging to directly observe the spontaneous transition from an unstructured superfluid to an ordered arrangement of droplets in an atomic dysprosium Bose-Einstein condensate. By utilizing a Feshbach resonance to control the interparticle interactions, we induce a finite-wavelength instability and observe discrete droplets in a triangular structure, growing with increasing atom number. We find that these states are surprisingly long-lived and measure a hysteretic behaviour, which is typical for a crystallization process and in close analogy to the Rosensweig instability. Our system can show both superfluidity and, as shown here, spontaneous translational symmetry breaking. The presented observations do not probe superfluidity in the structured states, but if the droplets establish a common phase via weak links, this system is a very good candidate for a supersolid ground state.

  • 7 authors
·
Aug 20, 2015