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1. Provably efficient machine learning for quantum many-body problems

   https://doi.org/10.1126/science.abk3333  

   Huang, Hsin-Yuan ; Kueng, Richard ; Torlai, Giacomo ; Albert, Victor V. ; Preskill, John ( September 2022 , Science)

   INTRODUCTION Solving quantum many-body problems, such as finding ground states of quantum systems, has far-reaching consequences for physics, materials science, and chemistry. Classical computers have facilitated many profound advances in science and technology, but they often struggle to solve such problems. Scalable, fault-tolerant quantum computers will be able to solve a broad array of quantum problems but are unlikely to be available for years to come. Meanwhile, how can we best exploit our powerful classical computers to advance our understanding of complex quantum systems? Recently, classical machine learning (ML) techniques have been adapted to investigate problems in quantum many-body physics. So far, these approaches are mostly heuristic, reflecting the general paucity of rigorous theory in ML. Although they have been shown to be effective in some intermediate-size experiments, these methods are generally not backed by convincing theoretical arguments to ensure good performance. RATIONALE A central question is whether classical ML algorithms can provably outperform non-ML algorithms in challenging quantum many-body problems. We provide a concrete answer by devising and analyzing classical ML algorithms for predicting the properties of ground states of quantum systems. We prove that these ML algorithms can efficiently and accurately predict ground-state properties of gapped local Hamiltonians, after learning from data obtained by measuring other ground states in the same quantum phase of matter. Furthermore, under a widely accepted complexity-theoretic conjecture, we prove that no efficient classical algorithm that does not learn from data can achieve the same prediction guarantee. By generalizing from experimental data, ML algorithms can solve quantum many-body problems that could not be solved efficiently without access to experimental data. RESULTS We consider a family of gapped local quantum Hamiltonians, where the Hamiltonian H ( x ) depends smoothly on m parameters (denoted by x ). The ML algorithm learns from a set of training data consisting of sampled values of x , each accompanied by a classical representation of the ground state of H ( x ). These training data could be obtained from either classical simulations or quantum experiments. During the prediction phase, the ML algorithm predicts a classical representation of ground states for Hamiltonians different from those in the training data; ground-state properties can then be estimated using the predicted classical representation. Specifically, our classical ML algorithm predicts expectation values of products of local observables in the ground state, with a small error when averaged over the value of x . The run time of the algorithm and the amount of training data required both scale polynomially in m and linearly in the size of the quantum system. Our proof of this result builds on recent developments in quantum information theory, computational learning theory, and condensed matter theory. Furthermore, under the widely accepted conjecture that nondeterministic polynomial-time (NP)–complete problems cannot be solved in randomized polynomial time, we prove that no polynomial-time classical algorithm that does not learn from data can match the prediction performance achieved by the ML algorithm. In a related contribution using similar proof techniques, we show that classical ML algorithms can efficiently learn how to classify quantum phases of matter. In this scenario, the training data consist of classical representations of quantum states, where each state carries a label indicating whether it belongs to phase A or phase B . The ML algorithm then predicts the phase label for quantum states that were not encountered during training. The classical ML algorithm not only classifies phases accurately, but also constructs an explicit classifying function. Numerical experiments verify that our proposed ML algorithms work well in a variety of scenarios, including Rydberg atom systems, two-dimensional random Heisenberg models, symmetry-protected topological phases, and topologically ordered phases. CONCLUSION We have rigorously established that classical ML algorithms, informed by data collected in physical experiments, can effectively address some quantum many-body problems. These rigorous results boost our hopes that classical ML trained on experimental data can solve practical problems in chemistry and materials science that would be too hard to solve using classical processing alone. Our arguments build on the concept of a succinct classical representation of quantum states derived from randomized Pauli measurements. Although some quantum devices lack the local control needed to perform such measurements, we expect that other classical representations could be exploited by classical ML with similarly powerful results. How can we make use of accessible measurement data to predict properties reliably? Answering such questions will expand the reach of near-term quantum platforms. Classical algorithms for quantum many-body problems. Classical ML algorithms learn from training data, obtained from either classical simulations or quantum experiments. Then, the ML algorithm produces a classical representation for the ground state of a physical system that was not encountered during training. Classical algorithms that do not learn from data may require substantially longer computation time to achieve the same task. 

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2. Florida mangrove saltmarsh reference surface soils

   https://doi.org/10.6073/pasta/0e08cbe07c84488cb7b9dd16669946d0  

   Lewis, David Bruce ( January 2021 , Environmental Data Initiative)

   Site description. This data package consists of data obtained from sampling surface soil (the 0-7.6 cm depth profile) in black mangrove (Avicennia germinans) dominated forest and black needlerush (Juncus roemerianus) saltmarsh along the Gulf of Mexico coastline in peninsular west-central Florida, USA. This location has a subtropical climate with mean daily temperatures ranging from 15.4 °C in January to 27.8 °C in August, and annual precipitation of 1336 mm. Precipitation falls as rain primarily between June and September. Tides are semi-diurnal, with 0.57 m median amplitudes during the year preceding sampling (U.S. NOAA National Ocean Service, Clearwater Beach, Florida, station 8726724). Sea-level rise is 4.0 ± 0.6 mm per year (1973-2020 trend, mean ± 95 % confidence interval, NOAA NOS Clearwater Beach station). The A. germinans mangrove zone is either adjacent to water or fringed on the seaward side by a narrow band of red mangrove (Rhizophora mangle). A near-monoculture of J. roemerianus is often adjacent to and immediately landward of the A. germinans zone. The transition from the mangrove to the J. roemerianus zone is variable in our study area. An abrupt edge between closed-canopy mangrove and J. roemerianus monoculture may extend for up to several hundred meters in some locations, while other stretches of ecotone present a gradual transition where smaller, widely spaced trees are interspersed into the herbaceous marsh. Juncus roemerianus then extends landward to a high marsh patchwork of succulent halophytes (including Salicornia bigellovi, Sesuvium sp., and Batis maritima), scattered dwarf mangrove, and salt pans, followed in turn by upland vegetation that includes Pinus sp. and Serenoa repens. Field design and sample collection. We established three study sites spaced at approximately 5 km intervals along the western coastline of the central Florida peninsula. The sites consisted of the Salt Springs (28.3298°, -82.7274°), Energy Marine Center (28.2903°, -82.7278°), and Green Key (28.2530°, -82.7496°) sites on the Gulf of Mexico coastline in Pasco County, Florida, USA. At each site, we established three plot pairs, each consisting of one saltmarsh plot and one mangrove plot. Plots were 50 m^2 in size. Plots pairs within a site were separated by 230-1070 m, and the mangrove and saltmarsh plots composing a pair were 70-170 m apart. All plot pairs consisted of directly adjacent patches of mangrove forest and J. roemerianus saltmarsh, with the mangrove forests exhibiting a closed canopy and a tree architecture (height 4-6 m, crown width 1.5-3 m). Mangrove plots were located at approximately the midpoint between the seaward edge (water-mangrove interface) and landward edge (mangrove-marsh interface) of the mangrove zone. Saltmarsh plots were located 20-25 m away from any mangrove trees and into the J. roemerianus zone (i.e., landward from the mangrove-marsh interface). Plot pairs were coarsely similar in geomorphic setting, as all were located on the Gulf of Mexico coastline, rather than within major sheltering formations like Tampa Bay, and all plot pairs fit the tide-dominated domain of the Woodroffe classification (Woodroffe, 2002, "Coasts: Form, Process and Evolution", Cambridge University Press), given their conspicuous semi-diurnal tides. There was nevertheless some geomorphic variation, as some plot pairs were directly open to the Gulf of Mexico while others sat behind keys and spits or along small tidal creeks. Our use of a plot-pair approach is intended to control for this geomorphic variation. Plot center elevations (cm above mean sea level, NAVD 88) were estimated by overlaying the plot locations determined with a global positioning system (Garmin GPS 60, Olathe, KS, USA) on a LiDAR-derived bare-earth digital elevation model (Dewberry, Inc., 2019). The digital elevation model had a vertical accuracy of ± 10 cm (95 % CI) and a horizontal accuracy of ± 116 cm (95 % CI). Soil samples were collected via coring at low tide in June 2011. From each plot, we collected a composite soil sample consisting of three discrete 5.1 cm diameter soil cores taken at equidistant points to 7.6 cm depth. Cores were taken by tapping a sleeve into the soil until its top was flush with the soil surface, sliding a hand under the core, and lifting it up. Cores were then capped and transferred on ice to our laboratory at the University of South Florida (Tampa, Florida, USA), where they were combined in plastic zipper bags, and homogenized by hand into plot-level composite samples on the day they were collected. A damp soil subsample was immediately taken from each composite sample to initiate 1 y incubations for determination of active C and N (see below). The remainder of each composite sample was then placed in a drying oven (60 °C) for 1 week with frequent mixing of the soil to prevent aggregation and liberate water. Organic wetland soils are sometimes dried at 70 °C, however high drying temperatures can volatilize non-water liquids and oxidize and decompose organic matter, so 50 °C is also a common drying temperature for organic soils (Gardner 1986, "Methods of Soil Analysis: Part 1", Soil Science Society of America); we accordingly chose 60 °C as a compromise between sufficient water removal and avoidance of non-water mass loss. Bulk density was determined as soil dry mass per core volume (adding back the dry mass equivalent of the damp subsample removed prior to drying). Dried subsamples were obtained for determination of soil organic matter (SOM), mineral texture composition, and extractable and total carbon (C) and nitrogen (N) within the following week. Sample analyses. A dried subsample was apportioned from each composite sample to determine SOM as mass loss on ignition at 550 °C for 4 h. After organic matter was removed from soil via ignition, mineral particle size composition was determined using a combination of wet sieving and density separation in 49 mM (3 %) sodium hexametaphosphate ((NaPO_3)_6) following procedures in Kettler et al. (2001, Soil Science Society of America Journal 65, 849-852). The percentage of dry soil mass composed of silt and clay particles (hereafter, fines) was calculated as the mass lost from dispersed mineral soil after sieving (0.053 mm mesh sieve). Fines could have been slightly underestimated if any clay particles were burned off during the preceding ignition of soil. An additional subsample was taken from each composite sample to determine extractable N and organic C concentrations via 0.5 M potassium sulfate (K_2SO_4) extractions. We combined soil and extractant (ratio of 1 g dry soil:5 mL extractant) in plastic bottles, reciprocally shook the slurry for 1 h at 120 rpm, and then gravity filtered it through Fisher G6 (1.6 μm pore size) glass fiber filters, followed by colorimetric detection of nitrite (NO_2^-) + nitrate (NO_3^-) and ammonium (NH_4^+) in the filtrate (Hood Nowotny et al., 2010,Soil Science Society of America Journal 74, 1018-1027) using a microplate spectrophotometer (Biotek Epoch, Winooski, VT, USA). Filtrate was also analyzed for dissolved organic C (referred to hereafter as extractable organic C) and total dissolved N via combustion and oxidation followed by detection of the evolved CO_2 and N oxide gases on a Formacs HT TOC/TN analyzer (Skalar, Breda, The Netherlands). Extractable organic N was then computed as total dissolved N in filtrate minus extractable mineral N (itself the sum of extractable NH_4-N and NO_2-N + NO_3-N). We determined soil total C and N from dried, milled subsamples subjected to elemental analysis (ECS 4010, Costech, Inc., Valencia, CA, USA) at the University of South Florida Stable Isotope Laboratory. Median concentration of inorganic C in unvegetated surface soil at our sites is 0.5 % of soil mass (Anderson, 2019, Univ. of South Florida M.S. thesis via methods in Wang et al., 2011, Environmental Monitoring and Assessment 174, 241-257). Inorganic C concentrations are likely even lower in our samples from under vegetation, where organic matter would dilute the contribution of inorganic C to soil mass. Nevertheless, the presence of a small inorganic C pool in our soils may be counted in the total C values we report. Extractable organic C is necessarily of organic C origin given the method (sparging with HCl) used in detection. Active C and N represent the fractions of organic C and N that are mineralizable by soil microorganisms under aerobic conditions in long-term soil incubations. To quantify active C and N, 60 g of field-moist soil were apportioned from each composite sample, placed in a filtration apparatus, and incubated in the dark at 25 °C and field capacity moisture for 365 d (as in Lewis et al., 2014, Ecosphere 5, art59). Moisture levels were maintained by frequently weighing incubated soil and wetting them up to target mass. Daily CO_2 flux was quantified on 29 occasions at 0.5-3 week intervals during the incubation period (with shorter intervals earlier in the incubation), and these per day flux rates were integrated over the 365 d period to compute an estimate of active C. Observations of per day flux were made by sealing samples overnight in airtight chambers fitted with septa and quantifying headspace CO_2 accumulation by injecting headspace samples (obtained through the septa via needle and syringe) into an infrared gas analyzer (PP Systems EGM 4, Amesbury, MA, USA). To estimate active N, each incubated sample was leached with a C and N free, 35 psu solution containing micronutrients (Nadelhoffer, 1990, Soil Science Society of America Journal 54, 411-415) on 19 occasions at increasing 1-6 week intervals during the 365 d incubation, and then extracted in 0.5 M K_2SO_4 at the end of the incubation in order to remove any residual mineral N. Active N was then quantified as the total mass of mineral N leached and extracted. Mineral N in leached and extracted solutions was detected as NH_4-N and NO_2-N + NO_3-N via colorimetry as above. This incubation technique precludes new C and N inputs and persistently leaches mineral N, forcing microorganisms to meet demand by mineralizing existing pools, and thereby directly assays the potential activity of soil organic C and N pools present at the time of soil sampling. Because this analysis commences with disrupting soil physical structure, it is biased toward higher estimates of active fractions. Calculations. Non-mobile C and N fractions were computed as total C and N concentrations minus the extractable and active fractions of each element. This data package reports surface-soil constituents (moisture, fines, SOM, and C and N pools and fractions) in both gravimetric units (mass constituent / mass soil) and areal units (mass constituent / soil surface area integrated through 7.6 cm soil depth, the depth of sampling). Areal concentrations were computed as X × D × 7.6, where X is the gravimetric concentration of a soil constituent, D is soil bulk density (g dry soil / cm^3), and 7.6 is the sampling depth in cm. 

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3. Certification with an NP oracle

   Guy Blanc ; Caleb Koch ; Lange, Jane ; Strassle, Carmen Tan ( January 2023 , Proceedings of the 14th Innovations in Theoretical Computer Science Conference (ITCS 2023))

   In the certification problem, the algorithm is given a function f with certificate complexity k and an input x^⋆, and the goal is to find a certificate of size ≤ poly(k) for f’s value at x^⋆. This problem is in NP^NP, and assuming 𝖯 ≠ NP, is not in 𝖯. Prior works, dating back to Valiant in 1984, have therefore sought to design efficient algorithms by imposing assumptions on f such as monotonicity. Our first result is a BPP^NP algorithm for the general problem. The key ingredient is a new notion of the balanced influence of variables, a natural variant of influence that corrects for the bias of the function. Balanced influences can be accurately estimated via uniform generation, and classic BPP^NP algorithms are known for the latter task. We then consider certification with stricter instance-wise guarantees: for each x^⋆, find a certificate whose size scales with that of the smallest certificate for x^⋆. In sharp contrast with our first result, we show that this problem is NP^NP-hard even to approximate. We obtain an optimal inapproximability ratio, adding to a small handful of problems in the higher levels of the polynomial hierarchy for which optimal inapproximability is known. Our proof involves the novel use of bit-fixing dispersers for gap amplification. 

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4. A Multi-match Approach to the Author Uncertainty Problem

   https://doi.org/10.2478/jdis-2019-0006  

   Carley, Stephen F. ; Porter, Alan L. ; Youtie, Jan L. ( June 2019 , Journal of Data and Information Science)

   Abstract Purpose The ability to identify the scholarship of individual authors is essential for performance evaluation. A number of factors hinder this endeavor. Common and similarly spelled surnames make it difficult to isolate the scholarship of individual authors indexed on large databases. Variations in name spelling of individual scholars further complicates matters. Common family names in scientific powerhouses like China make it problematic to distinguish between authors possessing ubiquitous and/or anglicized surnames (as well as the same or similar first names). The assignment of unique author identifiers provides a major step toward resolving these difficulties. We maintain, however, that in and of themselves, author identifiers are not sufficient to fully address the author uncertainty problem. In this study we build on the author identifier approach by considering commonalities in fielded data between authors containing the same surname and first initial of their first name. We illustrate our approach using three case studies. Design/methodology/approach The approach we advance in this study is based on commonalities among fielded data in search results. We cast a broad initial net—i.e., a Web of Science (WOS) search for a given author’s last name, followed by a comma, followed by the first initial of his or her first name (e.g., a search for ‘John Doe’ would assume the form: ‘Doe, J’). Results for this search typically contain all of the scholarship legitimately belonging to this author in the given database (i.e., all of his or her true positives), along with a large amount of noise, or scholarship not belonging to this author (i.e., a large number of false positives). From this corpus we proceed to iteratively weed out false positives and retain true positives. Author identifiers provide a good starting point—e.g., if ‘Doe, J’ and ‘Doe, John’ share the same author identifier, this would be sufficient for us to conclude these are one and the same individual. We find email addresses similarly adequate—e.g., if two author names which share the same surname and same first initial have an email address in common, we conclude these authors are the same person. Author identifier and email address data is not always available, however. When this occurs, other fields are used to address the author uncertainty problem. Commonalities among author data other than unique identifiers and email addresses is less conclusive for name consolidation purposes. For example, if ‘Doe, John’ and ‘Doe, J’ have an affiliation in common, do we conclude that these names belong the same person? They may or may not; affiliations have employed two or more faculty members sharing the same last and first initial. Similarly, it’s conceivable that two individuals with the same last name and first initial publish in the same journal, publish with the same co-authors, and/or cite the same references. Should we then ignore commonalities among these fields and conclude they’re too imprecise for name consolidation purposes? It is our position that such commonalities are indeed valuable for addressing the author uncertainty problem, but more so when used in combination. Our approach makes use of automation as well as manual inspection, relying initially on author identifiers, then commonalities among fielded data other than author identifiers, and finally manual verification. To achieve name consolidation independent of author identifier matches, we have developed a procedure that is used with bibliometric software called VantagePoint (see www.thevantagepoint.com) While the application of our technique does not exclusively depend on VantagePoint, it is the software we find most efficient in this study. The script we developed to implement this procedure is designed to implement our name disambiguation procedure in a way that significantly reduces manual effort on the user’s part. Those who seek to replicate our procedure independent of VantagePoint can do so by manually following the method we outline, but we note that the manual application of our procedure takes a significant amount of time and effort, especially when working with larger datasets. Our script begins by prompting the user for a surname and a first initial (for any author of interest). It then prompts the user to select a WOS field on which to consolidate author names. After this the user is prompted to point to the name of the authors field, and finally asked to identify a specific author name (referred to by the script as the primary author) within this field whom the user knows to be a true positive (a suggested approach is to point to an author name associated with one of the records that has the author’s ORCID iD or email address attached to it). The script proceeds to identify and combine all author names sharing the primary author’s surname and first initial of his or her first name who share commonalities in the WOS field on which the user was prompted to consolidate author names. This typically results in significant reduction in the initial dataset size. After the procedure completes the user is usually left with a much smaller (and more manageable) dataset to manually inspect (and/or apply additional name disambiguation techniques to). Research limitations Match field coverage can be an issue. When field coverage is paltry dataset reduction is not as significant, which results in more manual inspection on the user’s part. Our procedure doesn’t lend itself to scholars who have had a legal family name change (after marriage, for example). Moreover, the technique we advance is (sometimes, but not always) likely to have a difficult time dealing with scholars who have changed careers or fields dramatically, as well as scholars whose work is highly interdisciplinary. Practical implications The procedure we advance has the ability to save a significant amount of time and effort for individuals engaged in name disambiguation research, especially when the name under consideration is a more common family name. It is more effective when match field coverage is high and a number of match fields exist. Originality/value Once again, the procedure we advance has the ability to save a significant amount of time and effort for individuals engaged in name disambiguation research. It combines preexisting with more recent approaches, harnessing the benefits of both. Findings Our study applies the name disambiguation procedure we advance to three case studies. Ideal match fields are not the same for each of our case studies. We find that match field effectiveness is in large part a function of field coverage. Comparing original dataset size, the timeframe analyzed for each case study is not the same, nor are the subject areas in which they publish. Our procedure is more effective when applied to our third case study, both in terms of list reduction and 100% retention of true positives. We attribute this to excellent match field coverage, and especially in more specific match fields, as well as having a more modest/manageable number of publications. While machine learning is considered authoritative by many, we do not see it as practical or replicable. The procedure advanced herein is both practical, replicable and relatively user friendly. It might be categorized into a space between ORCID and machine learning. Machine learning approaches typically look for commonalities among citation data, which is not always available, structured or easy to work with. The procedure we advance is intended to be applied across numerous fields in a dataset of interest (e.g. emails, coauthors, affiliations, etc.), resulting in multiple rounds of reduction. Results indicate that effective match fields include author identifiers, emails, source titles, co-authors and ISSNs. While the script we present is not likely to result in a dataset consisting solely of true positives (at least for more common surnames), it does significantly reduce manual effort on the user’s part. Dataset reduction (after our procedure is applied) is in large part a function of (a) field availability and (b) field coverage. 

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5. Reduction of dynatomic curves

   https://doi.org/10.1017/etds.2017.140  

   DOYLE, JOHN R. ; KRIEGER, HOLLY ; OBUS, ANDREW ; PRIES, RACHEL ; RUBINSTEIN-SALZEDO, SIMON ; WEST, LLOYD ( October 2019 , Ergodic Theory and Dynamical Systems)

   null (Ed.)

   In this paper, we make partial progress on a function field version of the dynamical uniform boundedness conjecture for certain one-dimensional families ${\mathcal{F}}$ of polynomial maps, such as the family $f_{c}(x)=x^{m}+c$ , where $m\geq 2$ . We do this by making use of the dynatomic modular curves $Y_{1}(n)$ (respectively $Y_{0}(n)$ ) which parametrize maps $f$ in ${\mathcal{F}}$ together with a point (respectively orbit) of period $n$ for $f$ . The key point in our strategy is to study the set of primes $p$ for which the reduction of $Y_{1}(n)$ modulo $p$ fails to be smooth or irreducible. Morton gave an algorithm to construct, for each $n$ , a discriminant $D_{n}$ whose list of prime factors contains all the primes of bad reduction for $Y_{1}(n)$ . In this paper, we refine and strengthen Morton’s results. Specifically, we exhibit two criteria on a prime $p$ dividing $D_{n}$ : one guarantees that $p$ is in fact a prime of bad reduction for $Y_{1}(n)$ , yet this same criterion implies that $Y_{0}(n)$ is geometrically irreducible. The other guarantees that the reduction of $Y_{1}(n)$ modulo $p$ is actually smooth. As an application of the second criterion, we extend results of Morton, Flynn, Poonen, Schaefer, and Stoll by giving new examples of good reduction of $Y_{1}(n)$ for several primes dividing $D_{n}$ when $n=7,8,11$ , and $f_{c}(x)=x^{2}+c$ . The proofs involve a blend of arithmetic and complex dynamics, reduction theory for curves, ramification theory, and the combinatorics of the Mandelbrot set. 

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