arXiv subjects

David Doty

Publications and source records attributed to David Doty.

At least 37 records · Page 2Linked to original sources

arXiv2021

Computing properties of thermodynamic binding networks: An integer programming approach

The thermodynamic binding networks (TBN) model is a tool for studying engineered molecular systems. The TBN model allows one to reason about their behavior through a simplified abstraction that ignores details about molecular composition, focusing on two key determinants of a system's energetics common to any chemical substrate: how many molecular bonds are formed, and how many separate complexes exist in the system. We formulate as an integer program the NP-hard problem of computing stable (a.k.a., minimum energy) configurations of a TBN: those configurations that maximize the number of bonds and complexes. We provide open-source software solving this integer program. We give empirical evidence that this approach enables dramatically faster computation of TBN stable configurations than previous approaches based on SAT solvers. Furthermore, unlike SAT-based approaches, our integer programming formulation can reason about TBNs in which some molecules have unbounded counts. These improvements in turn allow us to efficiently automate verification of desired properties of practical TBNs. Finally, we show that the TBN has a natural representation with a unique Hilbert basis describing the "fundamental components" out of which locally minimal energy configurations are composed. This characterization helps verify correctness of not only stable configurations, but entire "kinetic pathways" in a TBN.

cs.ET↗

arXiv2020

Message complexity of population protocols

The standard population protocol model assumes that when two agents interact, each observes the entire state of the other agent. We initiate the study of $\textit{message complexity}$ for population protocols, where the state of an agent is divided into an externally-visible $\textit{message}$ and an internal component, where only the message can be observed by the other agent in an interaction. We consider the case of $O(1)$ message complexity. When time is unrestricted, we obtain an exact characterization of the stably computable predicates based on the number of internal states $s(n)$: If $s(n) = o(n)$ then the protocol computes semilinear predicates (unlike the original model, which can compute non-semilinear predicates with $s(n) = O(\log n)$), and otherwise it computes a predicate decidable by a nondeterministic $O(n \log s(n))$-space-bounded Turing machine. We then introduce novel $O(\mathrm{polylog}(n))$ expected time protocols for junta/leader election and general purpose broadcast correct with high probability, and approximate and exact population size counting correct with probability 1. Finally, we show that the main constraint on the power of bounded-message-size protocols is the size of the internal states: with unbounded internal states, any computable function can be computed with probability 1 in the limit by a protocol that uses only $\textit{1-bit}$ messages.

cs.DC↗

arXiv2020

scadnano: A browser-based, scriptable tool for designing DNA nanostructures

We introduce $\textit{scadnano}$ (https://scadnano.org) (short for "scriptable cadnano"), a computational tool for designing synthetic DNA structures. Its design is based heavily on cadnano, the most widely-used software for designing DNA origami, with three main differences: 1. scadnano runs entirely in the browser, with $\textit{no software installation}$ required. 2. scadnano designs, while they can be edited manually, can also be created and edited by a $\textit{well-documented Python scripting library}$, to help automate tedious tasks. 3. The scadnano file format is $\textit{easily human-readable}$. This goal is closely aligned with the scripting library, intended to be helpful when debugging scripts or interfacing with other software. The format is also somewhat more expressive than that of cadnano, able to describe a broader range of DNA structures than just DNA origami.

cs.ET↗

arXiv2020

Programming Substrate-Independent Kinetic Barriers with Thermodynamic Binding Networks

Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers seems to require knowledge of the specific molecular substrate, we develop a novel substrate-independent approach. We extend the recently-developed model known as thermodynamic binding networks, demonstrating programmable kinetic barriers that arise solely from the thermodynamic driving forces of bond formation and the configurational entropy of forming separate complexes. Our kinetic model makes relatively weak assumptions, which implies that energy barriers predicted by our model would exist in a wide variety of systems and conditions. We demonstrate that our model is robust by showing that several variations in its definition result in equivalent energy barriers. We apply this model to design catalytic systems with an arbitrarily large energy barrier to uncatalyzed reactions. Our results could yield robust amplifiers using DNA strand displacement, a popular technology for engineering synthetic reaction pathways, and suggest design strategies for preventing undesired kinetic behavior in a variety of molecular systems.

cs.ET↗

arXiv2019

Efficient size estimation and impossibility of termination in uniform dense population protocols

We study uniform population protocols: networks of anonymous agents whose pairwise interactions are chosen at random, where each agent uses an identical transition algorithm that does not depend on the population size $n$. Many existing polylog$(n)$ time protocols for leader election and majority computation are nonuniform: to operate correctly, they require all agents to be initialized with an approximate estimate of $n$ (specifically, the exact value $\lfloor \log n \rfloor$). Our first main result is a uniform protocol for calculating $\log(n) \pm O(1)$ with high probability in $O(\log^2 n)$ time and $O(\log^4 n)$ states ($O(\log \log n)$ bits of memory). The protocol is converging but not terminating: it does not signal when the estimate is close to the true value of $\log n$. If it could be made terminating, this would allow composition with protocols, such as those for leader election or majority, that require a size estimate initially, to make them uniform (though with a small probability of failure). We do show how our main protocol can be indirectly composed with others in a simple and elegant way, based on the leaderless phase clock, demonstrating that those protocols can in fact be made uniform. However, our second main result implies that the protocol cannot be made terminating, a consequence of a much stronger result: a uniform protocol for any task requiring more than constant time cannot be terminating even with probability bounded above 0, if infinitely many initial configurations are dense: any state present initially occupies $Ω(n)$ agents. (In particular, no leader is allowed.) Crucially, the result holds no matter the memory or time permitted. Finally, we show that with an initial leader, our size-estimation protocol can be made terminating with high probability, with the same asymptotic time and space bounds.

cs.DC↗

arXiv2019

Composable computation in discrete chemical reaction networks

We study the composability of discrete chemical reaction networks (CRNs) that stably compute (i.e., with probability 0 of error) integer-valued functions $f:\mathbb{N}^d\to\mathbb{N}$. We consider output-oblivious CRNs in which the output species is never a reactant (input) to any reaction. The class of output-oblivious CRNs is fundamental, appearing in earlier studies of CRN computation, because it is precisely the class of CRNs that can be composed by simply renaming the output of the upstream CRN to match the input of the downstream CRN. Our main theorem precisely characterizes the functions $f$ stably computable by output-oblivious CRNs with an initial leader. The key necessary condition is that for sufficiently large inputs, $f$ is the minimum of a finite number of nondecreasing quilt-affine functions. (An affine function is linear with a constant offset; a quilt-affine function is linear with a periodic offset).

cs.DC↗

arXiv2018

Hardness of computing and approximating predicates and functions with leaderless population protocols

Population protocols are a distributed computing model appropriate for describing massive numbers of agents with limited computational power. A population protocol "has an initial leader" if every valid initial configuration contains a single agent in a special "leader" state that helps to coordinate the computation. Although the class of predicates and functions computable with probability 1 is the same whether or not there is an initial leader (semilinear functions and predicates), it is not known whether a leader is necessary for fast computation. Efficient population protocols are generally defined as those computing in polylogarithmic in $n$ (parallel) time. We consider leaderless population protocols, regarding the computation finished when a configuration is reached from which a different output is no longer reachable. In this setting we show that a wide class of functions and predicates computable by population protocols are not efficiently computable (they require at least linear time to stabilize on a correct answer), nor are some linear functions even efficiently approximable. For example, the widely studied parity, majority, and equality predicates cannot be computed in sublinear time. Moreover, it requires at least linear time for a population protocol even to approximate any linear function with a coefficient outside of $\mathbb{N}$: for sufficiently small $γ> 0$, the output of a sublinear time protocol can stabilize outside the interval $f(m) (1 \pm γ)$ on infinitely many inputs $m$. We also show that it requires linear time to exactly compute a wide range of semilinear functions (e.g., $f(m)=m$ if $m$ is even and $2m$ if $m$ is odd). Finally, we show that with a sufficiently large value of $γ$, a population protocol can approximate any linear $f$ with nonnegative rational coefficients, within approximation factor $γ$, in $O(\log n)$ time.

cs.DC↗

arXiv2018

Exact size counting in uniform population protocols in nearly logarithmic time

We study population protocols: networks of anonymous agents that interact under a scheduler that picks pairs of agents uniformly at random. The _size counting problem_ is that of calculating the exact number $n$ of agents in the population, assuming no leader (each agent starts in the same state). We give the first protocol that solves this problem in sublinear time. The protocol converges in $O(\log n \log \log n)$ time and uses $O(n^{60})$ states ($O(1) + 60 \log n$ bits of memory per agent) with probability $1-O(\frac{\log \log n}{n})$. The time complexity is also $O(\log n \log \log n)$ in expectation. The time to converge is also $O(\log n \log \log n)$ in expectation. Crucially, unlike most published protocols with $ω(1)$ states, our protocol is _uniform_: it uses the same transition algorithm for any population size, so does not need an estimate of the population size to be embedded into the algorithm. A sub-protocol is the first uniform sublinear-time leader election population protocol, taking $O(\log n \log \log n)$ time and $O(n^{18})$ states. The state complexity of both the counting and leader election protocols can be reduced to $O(n^{30})$ and $O(n^{9})$ respectively, while increasing the time to $O(\log^2 n)$.

cs.DC↗

arXiv2017

Computational Complexity of Atomic Chemical Reaction Networks

Informally, a chemical reaction network is "atomic" if each reaction may be interpreted as the rearrangement of indivisible units of matter. There are several reasonable definitions formalizing this idea. We investigate the computational complexity of deciding whether a given network is atomic according to each of these definitions. Our first definition, primitive atomic, which requires each reaction to preserve the total number of atoms, is to shown to be equivalent to mass conservation. Since it is known that it can be decided in polynomial time whether a given chemical reaction network is mass-conserving, the equivalence gives an efficient algorithm to decide primitive atomicity. Another definition, subset atomic, further requires that all atoms are species. We show that deciding whether a given network is subset atomic is in $\textsf{NP}$, and the problem "is a network subset atomic with respect to a given atom set" is strongly $\textsf{NP}$-$\textsf{Complete}$. A third definition, reachably atomic, studied by Adleman, Gopalkrishnan et al., further requires that each species has a sequence of reactions splitting it into its constituent atoms. We show that there is a $\textbf{polynomial-time algorithm}$ to decide whether a given network is reachably atomic, improving upon the result of Adleman et al. that the problem is $\textbf{decidable}$. We show that the reachability problem for reachably atomic networks is $\textsf{Pspace}$-$\textsf{Complete}$. Finally, we demonstrate equivalence relationships between our definitions and some special cases of another existing definition of atomicity due to Gnacadja.

cs.CC↗

arXiv2017

Thermodynamic Binding Networks

Strand displacement and tile assembly systems are designed to follow prescribed kinetic rules (i.e., exhibit a specific time-evolution). However, the expected behavior in the limit of infinite time--known as thermodynamic equilibrium--is often incompatible with the desired computation. Basic physical chemistry implicates this inconsistency as a source of unavoidable error. Can the thermodynamic equilibrium be made consistent with the desired computational pathway? In order to formally study this question, we introduce a new model of molecular computing in which computation is driven by the thermodynamic driving forces of enthalpy and entropy. To ensure greatest generality we do not assume that there are any constraints imposed by geometry and treat monomers as unstructured collections of binding sites. In this model we design Boolean AND/OR formulas, as well as a self-assembling binary counter, where the thermodynamically favored states are exactly the desired final output configurations. Though inspired by DNA nanotechnology, the model is sufficiently general to apply to a wide variety of chemical systems.

cs.ET↗

arXiv2017

Democratic, Existential, and Consensus-Based Output Conventions in Stable Computation by Chemical Reaction Networks

We show that some natural output conventions for error-free computation in chemical reaction networks (CRN) lead to a common level of computational expressivity. Our main results are that the standard consensus-based output convention have equivalent computational power to (1) existence-based and (2) democracy-based output conventions. The CRNs using the former output convention have only "yes" voters, with the interpretation that the CRN's output is yes if any voters are present and no otherwise. The CRNs using the latter output convention define output by majority vote among "yes" and "no" voters. Both results are proven via a generalized framework that simultaneously captures several definitions, directly inspired by a Petri net result of Esparza, Ganty, Leroux, and Majumder [CONCUR 2015]. These results support the thesis that the computational expressivity of error-free CRNs is intrinsic, not sensitive to arbitrary definitional choices.

cs.ET↗

arXiv2017

Parallelism and Time in Hierarchical Self-Assembly

We study the role that parallelism plays in time complexity of Winfree's abstract Tile Assembly Model (aTAM), a model of molecular algorithmic self-assembly. In the "hierarchical" aTAM, two assemblies, both consisting of multiple tiles, are allowed to aggregate together, whereas in the "seeded" aTAM, tiles attach one at a time to a growing assembly. Adleman, Cheng, Goel, and Huang ("Running Time and Program Size for Self-Assembled Squares", STOC 2001) showed how to assemble an n x n square in O(n) time in the seeded aTAM using O(log n / log log n) unique tile types, where both of these parameters are optimal. They asked whether the hierarchical aTAM could allow a tile system to use the ability to form large assemblies in parallel before they attach to break the Omega(n) lower bound for assembly time. We show that there is a tile system with the optimal O(log n / log log n) tile types that assembles an n x n square using O(log^2 n) parallel "stages", which is close to the optimal Omega(log n) stages, forming the final n x n square from four n/2 x n/2 squares, which are themselves recursively formed from n/4 x n/4 squares, etc. However, despite this nearly maximal parallelism, the system requires superlinear time to assemble the square. We extend the definition of *partial order tile systems* studied by Adleman et al. in a natural way to hierarchical assembly and show that no hierarchical partial order tile system can build any shape with diameter N in less than time Omega(N), demonstrating that in this case the hierarchical model affords no speedup whatsoever over the seeded model. We strengthen the Omega(N) time lower bound for deterministic seeded systems of Adleman et al. to nondeterministic seeded systems. Finally, we show that for infinitely many n, a tile system can assemble an n x n' rectangle, with n > n', in time O(n^{4/5} log n), breaking the linear-time lower bound.

cs.CC↗

arXiv2017

Design of Geometric Molecular Bonds

An example of a nonspecific molecular bond is the affinity of any positive charge for any negative charge (like-unlike), or of nonpolar material for itself when in aqueous solution (like-like). This contrasts specific bonds such as the affinity of the DNA base A for T, but not for C, G, or another A. Recent experimental breakthroughs in DNA nanotechnology demonstrate that a particular nonspecific like-like bond ("blunt-end DNA stacking" that occurs between the ends of any pair of DNA double-helices) can be used to create specific "macrobonds" by careful geometric arrangement of many nonspecific blunt ends, motivating the need for sets of macrobonds that are orthogonal: two macrobonds not intended to bind should have relatively low binding strength, even when misaligned. To address this need, we introduce geometric orthogonal codes that abstractly model the engineered DNA macrobonds as two-dimensional binary codewords. While motivated by completely different applications, geometric orthogonal codes share similar features to the optical orthogonal codes studied by Chung, Salehi, and Wei. The main technical difference is the importance of 2D geometry in defining codeword orthogonality.

cs.IT↗

arXiv2016

Stable Leader Election in Population Protocols Requires Linear Time

A population protocol *stably elects a leader* if, for all $n$, starting from an initial configuration with $n$ agents each in an identical state, with probability 1 it reaches a configuration $\mathbf{y}$ that is correct (exactly one agent is in a special leader state $\ell$) and stable (every configuration reachable from $\mathbf{y}$ also has a single agent in state $\ell$). We show that any population protocol that stably elects a leader requires $Ω(n)$ expected "parallel time" --- $Ω(n^2)$ expected total pairwise interactions --- to reach such a stable configuration. Our result also informs the understanding of the time complexity of chemical self-organization by showing an essential difficulty in generating exact quantities of molecular species quickly.

cs.DC↗

arXiv2014

Pattern overlap implies runaway growth in hierarchical tile systems

We show that in the hierarchical tile assembly model, if there is a producible assembly that overlaps a nontrivial translation of itself consistently (i.e., the pattern of tile types in the overlap region is identical in both translations), then arbitrarily large assemblies are producible. The significance of this result is that tile systems intended to controllably produce finite structures must avoid pattern repetition in their producible assemblies that would lead to such overlap. This answers an open question of Chen and Doty (SODA 2012), who showed that so-called "partial-order" systems producing a unique finite assembly *and" avoiding such overlaps must require time linear in the assembly diameter. An application of our main result is that any system producing a unique finite assembly is automatically guaranteed to avoid such overlaps, simplifying the hypothesis of Chen and Doty's main theorem.

cs.CG↗

arXiv2014

Fast algorithmic self-assembly of simple shapes using random agitation

We study the power of uncontrolled random molecular movement in the nubot model of self-assembly. The nubot model is an asynchronous nondeterministic cellular automaton augmented with rigid-body movement rules (push/pull, deterministically and programmatically applied to specific monomers) and random agitations (nondeterministically applied to every monomer and direction with equal probability all of the time). Previous work on the nubot model showed how to build simple shapes such as lines and squares quickly---in expected time that is merely logarithmic of their size. These results crucially make use of the programmable rigid-body movement rule: the ability for a single monomer to control the movement of a large objects quickly, and only at a time and place of the programmers' choosing. However, in engineered molecular systems, molecular motion is largely uncontrolled and fundamentally random. This raises the question of whether similar results can be achieved in a more restrictive, and perhaps easier to justify, model where uncontrolled random movements, or agitations, are happening throughout the self-assembly process and are the only form of rigid-body movement. We show that this is indeed the case: we give a polylogarithmic expected time construction for squares using agitation, and a sublinear expected time construction to build a line. Such results are impossible in an agitation-free (and movement-free) setting and thus show the benefits of exploiting uncontrolled random movement.

cs.DS↗

arXiv2013

Producibility in hierarchical self-assembly

Three results are shown on producibility in the hierarchical model of tile self-assembly. It is shown that a simple greedy polynomial-time strategy decides whether an assembly A is producible. The algorithm can be optimized to use O(|A| log^2 |A|) time. Cannon, Demaine, Demaine, Eisenstat, Patitz, Schweller, Summers, and Winslow showed that the problem of deciding if an assembly A is the unique producible terminal assembly of a tile system T can be solved in O(|A|^2 |T| + |A| |T|^2) time for the special case of noncooperative "temperature 1" systems. It is shown that this can be improved to O(|A| |T| log |T|) time. Finally, it is shown that if two assemblies are producible, and if they can be overlapped consistently -- i.e., if the positions that they share have the same tile type in each assembly -- then their union is also producible.

cs.DS↗

arXiv2013

Leaderless deterministic chemical reaction networks

This paper answers an open question of Chen, Doty, and Soloveichik [1], who showed that a function f:N^k --> N^l is deterministically computable by a stochastic chemical reaction network (CRN) if and only if the graph of f is a semilinear subset of N^{k+l}. That construction crucially used "leaders": the ability to start in an initial configuration with constant but non-zero counts of species other than the k species X_1,...,X_k representing the input to the function f. The authors asked whether deterministic CRNs without a leader retain the same power. We answer this question affirmatively, showing that every semilinear function is deterministically computable by a CRN whose initial configuration contains only the input species X_1,...,X_k, and zero counts of every other species. We show that this CRN completes in expected time O(n), where n is the total number of input molecules. This time bound is slower than the O(log^5 n) achieved in [1], but faster than the O(n log n) achieved by the direct construction of [1] (Theorem 4.1 in the latest online version of [1]), since the fast construction of that paper (Theorem 4.4) relied heavily on the use of a fast, error-prone CRN that computes arbitrary computable functions, and which crucially uses a leader.

cs.CC↗