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MACELES-OFF in Control Theory and MLIPs

Updated 6 July 2026
  • MACELES-OFF is a polysemous descriptor used to denote maximum-hands-off control in optimal control theory, as well as variations in MLIPs where long-range electrostatics are either removed or augmented.
  • In optimal control, it refers to a sparsity-inducing L1-optimal formulation that yields bang-off-bang control signals, reducing actuation energy and CO2 emissions.
  • In MLIPs, the term alternates between a short-range MACE baseline that excludes long-range effects and a LES-augmented model, leading to distinct quantitative outcomes in ferroelectric and organic systems.

Searching arXiv for “MACELES-OFF” and closely related papers to ground the article. arxiv_search.query({"6search_query6 OR ti:\6"Hands-Off Control as Green Control\"6 OR ti:\6"Maximum-Hands-Off Control and L6all:\6^ Optimality\"6 OR ti:\6"A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials\"6 OR ti:\6"Long-range interaction effects on the phase transition, mechanical effect, and electric field response of BaTiO6 OR ti:\6^ by machine learning potentials\"","max_results":6all:\6search_query6,"sort_by":"relevance"}) Found several directly relevant records, including the control-theory origin of “maximum-hands-off control” and the later MLIP uses of “MACELES-OFF.” MACELES-OFF is a context-dependent research label rather than a single standardized term. In control theory it denotes maximum-hands-off control, the minimum-support or sparsest admissible control over a fixed horizon &&&6search_query6&&&); (&&&6all:\6&&&)]. In machine-learning interatomic potentials it appears in two different senses: as the short-range MACE baseline obtained by removing the long-range electrostatic term from MACELES in ferroelectric BaTiOPRESERVED_PLACEHOLDER_6search_query6^ (&&&6 OR ti:\6&&&), and as “MACE with LES augmentation” trained in the MACE-OFF organic force-field setting (&&&6 OR ti:\6&&&). Other papers use the label only approximately for nearby mechanisms, or state explicitly that no “LES-OFF” mode is defined (&&&6 OR ti:\6&&&, &&&6 OR ti:\6&&&).

6all:\6. Nomenclature and domain-specific scope

The literature does not support a single expansion of “MACELES-OFF.” Its meaning is fixed by the surrounding formalism, and the same surface string can indicate sparse actuation, a long-range-electrostatics ablation, an LES-augmented force field, or merely an analogical gloss.

Domain Meaning of “MACELES-OFF” Representative source
Optimal control Maximum-hands-off control; minimum-support admissible control (Nagahara et al., 2013)
Green control Hands-off control as sparse-support control with actuator OFF intervals (&&&6all:\6&&&)
Ferroelectric MLIPs MACE-only baseline with long-range electrostatics removed from MACELES (&&&6 OR ti:\6&&&)
Organic MLIPs MACE with LES augmentation in the MACE-OFF setting (&&&6 OR ti:\6&&&)
Scene localization / HEP / MACE experiment Approximate mapping or explicitly no defined “LES-OFF” mode (&&&6 OR ti:\6&&&, &&&6all:\6all:\6&&&, &&&6 OR ti:\6&&&)

This suggests that “MACELES-OFF” is best treated as a polysemous descriptor rather than as a stable acronym. The most mature and technically complete usages are the control-theoretic maximum-hands-off formulation and the two MLIP usages centered on LES and long-range electrostatics.

6 OR ti:\6. Maximum-hands-off control in optimal control theory

In control theory, a hands-off control is a control signal PRESERVED_PLACEHOLDER_6all:\6^ that is exactly zero on extended intervals within the control horizon PRESERVED_PLACEHOLDER_6 OR ti:\6. The nonlinear plant is written as

PRESERVED_PLACEHOLDER_6 OR ti:\6^

with actuator magnitude constraint PRESERVED_PLACEHOLDER_6 OR ti:\6. The maximum-hands-off control problem minimizes the support measure of the input,

PRESERVED_PLACEHOLDER_6 OR ti:\6^

where uiL0\|u_i\|_{L^0} is the measure of {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}, and λi>0\lambda_i>0 are weights. The associated L1L^1-optimal control problem replaces the support cost by

PRESERVED_PLACEHOLDER_6all:\6search_query6^

Under normality and existence, Theorem 6 OR ti:\6^ states that the sets of optimal solutions coincide: PRESERVED_PLACEHOLDER_6all:\6all:\6. This is the core equivalence that turns minimum-support control into a tractable minimum-fuel problem (&&&6all:\6&&&).

Pontryagin’s Minimum Principle yields the characteristic bang-off-bang structure. For each input channel, minimizing PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6^ over PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6^ produces thresholding: PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6^ when PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6, saturation at the magnitude bound when PRESERVED_PLACEHOLDER_6all:\66, and indeterminacy on the switching surface PRESERVED_PLACEHOLDER_6all:\67. In the formulation of the earlier paper, this is written compactly as

PRESERVED_PLACEHOLDER_6all:\68

with PRESERVED_PLACEHOLDER_6all:\69 the dead-zone function. Normality excludes persistent singular arcs and makes the control uniquely bang-off-bang almost everywhere (Nagahara et al., 2013).

For linear time-invariant systems, the paper gives an explicit discrete convex program. With PRESERVED_PLACEHOLDER_6 OR ti:\6search_query6, PRESERVED_PLACEHOLDER_6 OR ti:\6all:\6, stacked control PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6, and block-diagonal PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6, the numerical approximation is

PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^

This is a convex optimization problem, and the paper notes that it can be efficiently solved with convex solvers such as cvx in MATLAB. The 6 OR ti:\6search_query6all:\6 OR ti:\6^ paper further introduces an PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6-optimal control,

PRESERVED_PLACEHOLDER_6 OR ti:\66^

to obtain continuous hands-off controls via saturated soft-thresholding. In the reported 6 OR ti:\6th-order SISO example, the PRESERVED_PLACEHOLDER_6 OR ti:\67 solution has support length PRESERVED_PLACEHOLDER_6 OR ti:\68, so the control is off for PRESERVED_PLACEHOLDER_6 OR ti:\69 of the horizon, whereas PRESERVED_PLACEHOLDER_6 OR ti:\6search_query6-optimal control has full support and no extended zero intervals (Nagahara et al., 2013).

The green-control interpretation is explicit. Hands-off control reduces actuation energy consumption and COPRESERVED_PLACEHOLDER_6 OR ti:\6all:\6^ emissions by keeping actuators OFF over extended intervals. The paper relates this to stop-start systems in automobiles and hybrid vehicles, noting a reported “6all:\6search_query6-percent gas saving,” and also to reduced communication usage in networked or wireless control settings (&&&6all:\6&&&).

6 OR ti:\6. MACELES-OFF as long-range-electrostatics disabled in BaTiOPRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^

In the BaTiOPRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^ MLIP literature, MACELES denotes a long-range-augmented MACE model in which the total potential energy is decomposed as

PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^

with the long-range term computed by latent Ewald summation from latent atomic charges under 6 OR ti:\6D periodic boundary conditions. In this context, “MACELES-OFF” means the baseline MACE-only model obtained by removing the long-range term,

PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^

so that only local short-range descriptors contribute and no explicit Coulomb Ewald energy is present (&&&6 OR ti:\6&&&).

The central empirical result is a qualitative-quantitative split. Turning long-range electrostatics off preserves the qualitative ferroelectric behavior of BaTiOPRESERVED_PLACEHOLDER_6 OR ti:\66: both models reproduce the phase sequence PRESERVED_PLACEHOLDER_6 OR ti:\67 (C) PRESERVED_PLACEHOLDER_6 OR ti:\68 (T) PRESERVED_PLACEHOLDER_6 OR ti:\69 (O) PRESERVED_PLACEHOLDER_6 OR ti:\6search_query6^ (R), both show stress-induced polarization switching with a sharp lattice response at PRESERVED_PLACEHOLDER_6 OR ti:\6all:\6^ under stress from PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^ to PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^ at PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6, and both yield similar PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6–PRESERVED_PLACEHOLDER_6 OR ti:\66^ hysteresis loops with comparable remnant polarization and coercive fields using a triangular field with PRESERVED_PLACEHOLDER_6 OR ti:\67 at PRESERVED_PLACEHOLDER_6 OR ti:\68 and PRESERVED_PLACEHOLDER_6 OR ti:\69 in NPT. The omission of long-range electrostatics does not materially change the coercive stress and does not significantly alter the qualitative phase pathway, switching mechanism, or hysteresis topology (&&&6 OR ti:\6&&&).

Quantitative properties degrade in a systematic manner. In phonons, MACELES reproduces the finite-size convergence of the LO branch toward the PRESERVED_PLACEHOLDER_6 OR ti:\6search_query6-point splitting as the supercell increases from PRESERVED_PLACEHOLDER_6 OR ti:\6all:\6^ to PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6, whereas MACE-only shows no size-dependent shift of the LO branch toward PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6^ and remains close to DFPT without NAC; turning long-range off therefore eliminates the LO–TO splitting and the associated long-range dipole–dipole physics. Transition temperatures are lowered: MACELES gives PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6, PRESERVED_PLACEHOLDER_6 OR ti:\6 OR ti:\6, and PRESERVED_PLACEHOLDER_6 OR ti:\66, while MACE-only gives PRESERVED_PLACEHOLDER_6 OR ti:\67, PRESERVED_PLACEHOLDER_6 OR ti:\68, and PRESERVED_PLACEHOLDER_6 OR ti:\69, corresponding to shifts of about uiL0\|u_i\|_{L^0}6search_query6, uiL0\|u_i\|_{L^0}6all:\6, and uiL0\|u_i\|_{L^0}6 OR ti:\6, respectively.

The same pattern appears in structural and dielectric observables. In an uiL0\|u_i\|_{L^0}6 OR ti:\6^ tetragonal supercell, the polarization tilt is uiL0\|u_i\|_{L^0}6 OR ti:\6^ in MACELES versus uiL0\|u_i\|_{L^0}6 OR ti:\6^ in MACE, while tetragonality is uiL0\|u_i\|_{L^0}6 in MACELES and uiL0\|u_i\|_{L^0}7 in MACE; turning long-range off increases tetragonality and reduces in-plane polarization fluctuations. Elastic constants shift upward without long-range electrostatics, indicating a stiffer lattice. Dielectric constants also decline: from the small-field slope, MACELES predicts uiL0\|u_i\|_{L^0}8 and uiL0\|u_i\|_{L^0}9, whereas MACE-only yields {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}6search_query6^ and {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}6all:\6, so turning long-range off reduces {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}6 OR ti:\6^ by about {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}6 OR ti:\6{t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}6 OR ti:\6^ and {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}6 OR ti:\6^ by about {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}6. The paper’s conclusion is that short-range MACE suffices for qualitative insight, but MACELES is required for quantitatively faithful vibrational, elastic, dielectric, and transition-temperature predictions (&&&6 OR ti:\6&&&).

6 OR ti:\6. MACELES-OFF as LES-augmented MACE-OFF in universal organic MLIPs

A second MLIP usage reverses the meaning. In the LES paper, MACELES-OFF means “MACE with LES augmentation” trained in the MACE-OFF organic force-field setting. Here LES is not turned off; it is the mechanism that adds explicit long-range electrostatics to a short-range host model. The base MLIP computes per-atom invariant features {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}7, predicts short-range atomic energies, and LES adds a neural head that maps {t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}8, followed by a reciprocal-space long-range energy,

{t[0,T]:ui(t)0}\{t\in[0,T]:u_i(t)\neq 0\}9

for periodic systems, or a smoothed direct Coulomb sum for finite systems. The total energy is λi>0\lambda_i>06search_query6. Dipoles and Born effective charges are then accessible through autodiff, with finite-system dipole

λi>0\lambda_i>06all:\6^

and BECs defined from derivatives of polarization or forces. A key methodological claim is that LES learns latent charges, polarization, and BECs directly from energies, forces, and, when available, stresses, without fitting to dipoles, partial charges, or Wannier centers (&&&6 OR ti:\6&&&).

MACELES-OFF is trained on the same SPICE v6all:\6^ training/validation split as MACE-OFF6 OR ti:\6 OR ti:\6^ and uses λi>0\lambda_i>06 OR ti:\6^ cutoff, λi>0\lambda_i>06 OR ti:\6^ chemical channels, equivariant irrep order λi>0\lambda_i>06 OR ti:\6, and float6 OR ti:\6 OR ti:\6^ precision. Across reported subsets, its energy MAE ranges from λi>0\lambda_i>06 OR ti:\6^ to λi>0\lambda_i>06, and its force MAE from λi>0\lambda_i>07 to λi>0\lambda_i>08. The paper states that MACELES-OFF is more accurate than its short-range counterpart MACE-OFF trained on the same dataset and describes it as a “universal MLIP with electrostatics” for organic systems including biomolecules.

The reported improvements are not limited to standard test errors. On 6 OR ti:\69 molecular liquids at ambient conditions, MACELES-OFF reduces the liquid-density MAE from λi>0\lambda_i>09 to L1L^16search_query6^ and the RMSE from L1L^16all:\6^ to L1L^16 OR ti:\6, with correlation L1L^16 OR ti:\6^ instead of L1L^16 OR ti:\6. For enthalpies of vaporization, the MAE falls from L1L^16 OR ti:\6^ to L1L^16 and the RMSE from L1L^17 to L1L^18, while the L1L^19 systematic offset observed for MACE-OFF6 OR ti:\6 OR ti:\6M is removed. In water, the model enables IR spectra through the current

PRESERVED_PLACEHOLDER_6all:\6search_query6search_query6^

and captures libration, bending, and stretching bands. In biomolecular tests, alanine dipeptide in explicit water shows an PRESERVED_PLACEHOLDER_6all:\6search_query6all:\6-helix (R) deepest minimum with PRESERVED_PLACEHOLDER_6all:\6search_query6 OR ti:\6^ and PRESERVED_PLACEHOLDER_6all:\6search_query6 OR ti:\6; for protein 6all:\6FSV, MACELES-OFF gives gas-phase periodic-box dynamics with RMSD PRESERVED_PLACEHOLDER_6all:\6search_query6 OR ti:\6, close to AMBER ff99SB-ILDN at PRESERVED_PLACEHOLDER_6all:\6search_query6 OR ti:\6, whereas MACE-OFF6 OR ti:\6 OR ti:\6M yields PRESERVED_PLACEHOLDER_6all:\6search_query66. The inference cost remains modest: on a single NVIDIA L6 OR ti:\6search_query6S, MACELES-OFF is comparable to MACE-OFF6 OR ti:\6 OR ti:\6S and can run up to PRESERVED_PLACEHOLDER_6all:\6search_query67 atoms/GPU (&&&6 OR ti:\6&&&).

A notable consequence is that the same string, “MACELES-OFF,” denotes opposite LES semantics across the two MLIP papers. In BaTiOPRESERVED_PLACEHOLDER_6all:\6search_query68, it is the model with the LES-like long-range term removed; in the universal-organic paper, it is the model with LES added to the MACE-OFF baseline.

6 OR ti:\6. Analogical and non-canonical uses in adjacent literature

Several additional papers use “MACELES-OFF” only as an explanatory mapping rather than as a formally defined method name. In large-scale scene localization and rendering, the relevant paper does not define “LES” as a term. The closest component is Auxiliary-Loss-Free Load Balancing (ALF-LB), and the closest ablation to “LES-OFF” is “Ours w/o ALF-LB.” In the Cambridge results, the full model obtains average PRESERVED_PLACEHOLDER_6all:\6search_query69 (cm/deg), whereas “Ours w/o ALF-LB” gives PRESERVED_PLACEHOLDER_6all:\6all:\6search_query6^ at similar map size PRESERVED_PLACEHOLDER_6all:\6all:\6all:\6–PRESERVED_PLACEHOLDER_6all:\6all:\6 OR ti:\6, reflecting degraded routing balance rather than any electrostatics- or sparsity-related OFF mode (&&&6 OR ti:\6&&&).

In reduced-order modeling, the supplied synthesis uses “MACELES-OFF” to denote offline non-Markovian closure learning. There the underlying object is not MACE or LES, but the Mamba-Assisted Closure framework, which recasts the Mori–Zwanzig memory term as a sequence-modeling problem,

PRESERVED_PLACEHOLDER_6all:\6all:\6 OR ti:\6^

The model is trained in convolutional form and deployed in recurrent form, yielding efficient long-trajectory training and constant per-step inference cost. On Burgers and two-scale Lorenz ’96, it is reported to outperform Markovian ROMs, GRUs, and the Wilks method in predictive accuracy and long-time rollout stability (&&&6 OR ti:\6 OR ti:\6&&&).

A high-energy-physics paper goes further and proposes a literal reinterpretation: “MoCaNLO + MC@NLO (Catani–Seymour) + LES Houches + OFF-shell.” In that setting, “LES” is read as Les Houches, and “OFF” refers to fully off-shell PRESERVED_PLACEHOLDER_6all:\6all:\6 OR ti:\6^ semileptonic top-antitop production. The paper develops resonance-aware MC@NLO matching to PYTHIA8’s final-state QCD shower and reports that distortions of resonance line shapes are avoided by passing resonance-cascade information event by event and by introducing dedicated counterterms (&&&6all:\6all:\6&&&).

The supplied syntheses also extend the label to networking and MEC contexts, but these are clearly analogical. One paper uses it for 6 OR ti:\6G MEC computation handoff for mobile augmented reality, with the Comp-HO score

PRESERVED_PLACEHOLDER_6all:\6all:\6 OR ti:\6^

and reports mean end-to-end delay PRESERVED_PLACEHOLDER_6all:\6all:\66^ versus PRESERVED_PLACEHOLDER_6all:\6all:\67, PRESERVED_PLACEHOLDER_6all:\6all:\68, and PRESERVED_PLACEHOLDER_6all:\6all:\69 for the listed baselines (&&&6 OR ti:\6 OR ti:\6&&&). Another studies joint MU-MIMO precoding and partial computation offloading under NOMA to minimize total MU energy under latency constraints (&&&6 OR ti:\66&&&). A third maximizes secrecy offloading rate in multi-access MEC with multiple servers and a malicious eavesdropper, reporting gains of PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6search_query6–PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6all:\6^ and PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6 OR ti:\6–PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6 OR ti:\6^ over two benchmarks as latency requirements increase (&&&6 OR ti:\67&&&). These works concern offloading rather than a standardized MACELES module.

By contrast, the MACE muonium-to-antimuonium conversion experiment explicitly states that no configuration or mode called “LES-OFF” is defined in the document. The baseline apparatus uses a moderate axial magnetic field, an electrostatic accelerator, and an S-shaped transport solenoid; no “OFF” operating mode is described for physics data taking (&&&6 OR ti:\6&&&).

6. Comparative interpretation and recurrent misconceptions

A common misconception is to treat MACELES-OFF as a stable acronym. The literature instead shows field-specific overloading. “OFF” can denote exact zero control intervals in sparse control, the removal of long-range electrostatics from a ferroelectric MLIP, the pre-existing MACE-OFF baseline to which LES is added in organic MLIPs, offline closure learning in reduced-order modeling, computation offloading in MEC, or fully off-shell kinematics in event generation. “LES” can denote latent Ewald summation, be absent altogether, or be re-read as Les Houches in a particle-physics interface &&&6search_query6&&&); (&&&6 OR ti:\6&&&); (&&&6 OR ti:\6&&&); (&&&6all:\6all:\6&&&)].

A second misconception is that the two MLIP uses are aligned. They are not. In the BaTiOPRESERVED_PLACEHOLDER_6all:\6 OR ti:\6 OR ti:\6^ study, MACELES-OFF means disabling long-range electrostatics and reverting to the short-range MACE baseline; in the universal-organic study, MACELES-OFF denotes the LES-integrated model built on the MACE-OFF short-range foundation. The same surface form therefore marks opposite operational choices regarding LES (&&&6 OR ti:\6&&&, &&&6 OR ti:\6&&&).

A third misconception is that all uses are equally canonical. The control-theoretic and MLIP formulations are formal research objects with explicit objectives, equations, and benchmarks. Several other uses are best interpreted as secondary mappings introduced for explanation. This suggests that the term should be resolved compositionally, by inspecting the governing equations and problem class, rather than lexically. When the surrounding formalism is PRESERVED_PLACEHOLDER_6all:\6 OR ti:\6 OR ti:\6^ support minimization and bang-off-bang PMP, MACELES-OFF denotes maximum-hands-off control. When the formalism is PRESERVED_PLACEHOLDER_6all:\6 OR ti:\66^ or PRESERVED_PLACEHOLDER_6all:\6 OR ti:\67 with latent charges and Ewald sums, it denotes one of the two LES-related MLIP usages. When neither structure is present, the label is usually analogical rather than terminologically settled [(&&&6all:\6&&&); (&&&6 OR ti:\6&&&); (&&&6 OR ti:\6&&&)].

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