Machine learning improves polymer design accuracy.
problem Designing polymers with desired phase behavior in disordered systems.
method Inverse design via machine learning, including gradient boosting with decision trees and particle-swarm optimization.
result High-accuracy tuning of poly(2-oxazoline) cloud point with RMSE of 4 °C.
Proposes a new model to predict polymer properties by integrating various data types.
problem Inaccurate polymer property prediction due to separate modeling of different data types.
method Multi-modal cascade feature transfer using GCN for chemical structure and molecular descriptors.
result Empirically evaluated model shows higher predictive performance than single-feature approaches.
Improved prediction of polymer morphology through machine learning and simulations.
problem Understanding and predicting the morphology of multi-component polymer blends.
method Modified Cahn-Hilliard model for simulations, machine learning for clustering and prediction.
result Machine learning achieved ≥ 90% accuracy in predicting polymer morphology. Machine learning optimizes polymer fiber synthesis.
problem Complex material synthesis requires impractical experimentation.
method Bayesian optimisation using machine learning.
result Efficiently directs synthesis to achieve material and process objectives.
New interdisciplinary branch in math physics tackles topological interactions of polymer-like objects.
problem Analyzing topological interactions in fluctuating non-phantom rope-like objects.
method Review of conceptual steps in statistical topology.
result Emergence of statistical topology as a new interdisciplinary field.
Study shows space writhe closely correlates with knot signature in polymers.
problem Understanding the relationship between space writhe and knot signatures in knotted polymers.
method Performed Langevin dynamics simulations of knotted polymers to measure space writhe.
result Space writhe is strongly correlated with knot signature in complex knots.
Bayesian modeling predicts hydroxide ion conductivity in polymer membranes.
problem Quantitative relationship between hydrophilic domain size and hydroxide ion conductivity in polymer membranes is unknown.
method Bayesian sparse modeling applied to copolymer composition data.
result Composition-derived features are identified as critical for predicting hydroxide ion conductivity.
Method optimizes knotting pathways in constrained polymers.
problem Understanding how geometric constraints affect knot formation in polymers.
method Topological steering using knotoid spectrum and mean unravelling number.
result Geometric constraints increase the frequency of twist knots in polymers.
Novel symmetry found in nanocarbons' discrete principal curvature structure.
problem Identifying novel symmetries in nanocarbons' geometric structures.
method First-principles calculations and discrete geometry analysis.
result Discovery of a novel symmetry (pre-constant discrete principal curvature) in nanocarbons.
A new approach uses circuit topology to study complex polymer interactions.
problem Understanding structural phase transitions in entangled polymer systems.
method Braided circuit topology framework for multiple-chain systems.
result Circuit topological motif fractions are effective order parameters for structural transitions.
HAL accelerates the generation of training sets for accurate interatomic potentials.
problem Generating accurate and transferable interatomic potentials is time-consuming and requires expert input.
method HAL framework using a physically motivated sampler with a biasing term to drive high uncertainty configurations.
result HAL-generated training databases for alloys and polymers predict macroscopic properties with high accuracy.
Machine learning classifies polymer links with high accuracy.
problem Classifying knots and links in polymer melts and biological systems.
method Feedforward neural network trained on writhe density matrix.
result 97% accuracy in classifying six prime links across temperatures and lengths.
Study reveals weak knotting in confined polymers, not dominated by any single knot type.
problem Characterizing knotting in open, confined polymers.
method Modeling open curves as virtual knots, comparing lattice walks and ideal chains in confined and unconfined conditions.
result Weak knotting is a common feature in confined polymers, not dominated by any single knot type.
Enhances graph neural networks by creating virtual data examples.
problem Lack of examples to identify optimal graph rationales in graph applications.
method Introduces environment replacement to create virtual data examples and proposes a framework for rationale-environment separation and representation learning.
result Demonstrates the effectiveness and efficiency of the augmentation-based graph rationalization framework on molecular and polymer datasets.
We define the local periodic linking number, LK, between two oriented closed or open chains in a system with three-dimensional periodic boundary conditions. The properties of LK indicate that it is an appropriate measure of entanglement between a collection of chains in a periodic system. Using this measure of linking …
Paper introduces simplified formulas for Milnor's triple linking number.
problem Computational difficulty in calculating Jones polynomial for topological polymers.
method Developed Gauss diagram formulas for Milnor's Vassiliev invariants.
result Introduced non-torsion valued Milnor's triple linking number.
New methods assess topological entanglement in periodic systems.
problem Assessing topological entanglement in systems with periodic boundary conditions.
method Introducing Periodic Jones polynomial and Cell Jones polynomial.
result Periodic Jones polynomial is a recurring factor of Jones polynomial of finite cutoffs.
The study examines knot probabilities in confined lattice polygons.
problem Determining the relative knotting probabilities in confined lattice knots.
method Used Monte Carlo algorithms to enumerate conformations of lattice knots in a confined volume.
result Relative knotting probabilities are small, with the model dominated by unknots.
New neural network models predict molecular properties without 3D geometry, speeding up high-throughput screening.
problem Predicting molecular properties for large, complex molecules without computationally expensive 3D geometry.
method Message-passing neural networks trained with and without 3D structural information.
result Message-passing neural networks achieve similar accuracy to state-of-the-art methods without 3D geometry.
Neural networks predict flow and elastic stresses in viscoelastic turbulence.
problem Predicting flow and elastic stresses in viscoelastic turbulent flows using limited experimental data.
method Convolutional neural networks trained on wall-normal velocity and pressure data.
result Neural networks accurately predict flow and elastic stresses, especially during low-drag events.
New model generates larger molecules more effectively.
problem Previous graph generation techniques struggle with larger molecules.
method Hierarchical graph encoder-decoder using structural motifs.
result Model significantly outperforms previous baselines on molecule generation tasks.
Study on knotting in very long polymer chains, finding Poisson distribution for prime knot types.
problem Understanding knotting in very long polymer chains.
method Generated and analyzed 243−k polygons of size n=2k using tree data structure and pivot algorithm. Used new knot diagram simplification and invariant-free classification. result Number of prime summands of knot type K in a random n-gon is well described by a Poisson distribution. A machine learning model captures non-Newtonian fluid dynamics from molecular details.
problem Creating accurate non-Newtonian fluid models from molecular data.
method Developed a machine learning framework that maps micro-scale polymer configurations to macro-scale fluid dynamics, preserving molecular fidelity.
result The deep non-Newtonian model (DeePN2) accurately predicts fluid behavior without empirical closures. Accelerates Bayesian optimization using learned weight-prior.
problem Optimizing expensive functions with limited auxiliary data.
method Constructs a GP covariance from auxiliary data to model a more appropriate weight prior.
result Accelerates Bayesian optimization on test functions and real-world applications.
Study on entanglement complexity of confined ring polymers in lattice tubes.
problem Understanding the entanglement complexity of confined ring polymers in lattice tubes.
method Applied knot theory to extend and prove results about the complexity of 2SAPs.
result Proved that all but exponentially few size m 2SAPs have F complexity that grows at least linearly in m as m approaches infinity.
Proof of Knot Entropy Conjecture for tube lattice polygons.
problem Proving exponential growth rate of knot polygons equals unknot polygons.
method Upper and lower bounds on polygon counts, braid insertions, and pattern theorems.
result Established the Knot Entropy Conjecture for tube lattice polygons.
Random walks and polygons are used to model polymers. In this paper we consider the extension of writhe, self-linking number and linking number to open chains. We then study the average writhe, self-linking and linking number of random walks and polygons over the space of configurations as a function of their length. W…
Novel Jones polynomial for open curves in 3D space.
problem Measuring entanglement complexity of open curves in 3-space.
method Defining Jones polynomial for linkoids and extending to collections of open and closed curves.
result Jones polynomial for open curves has real coefficients and is continuous.
GLAMOUR learns from macromolecules, overcoming diversity challenges.
problem Challenges in machine learning with macromolecules due to their vast diversity.
method Developed GLAMOUR, a framework for chemistry-informed graph representation of macromolecules.
result Quantifies structural similarity and enables supervised learning for macromolecules.
Optimizes expensive experiments by incorporating expert knowledge.
problem Expensive experiments require minimizing the number of trials.
method Bayesian optimization with posterior sampling of expert knowledge.
result Demonstrates significant efficiency gains in experiments and hyperparameter tuning.
Method learns subpopulations and predictive models simultaneously for better insights.
problem Identifying subpopulations with different response patterns in regression analysis.
method Discriminative model with sparsity-inducing priors for cadre assignment and target-prediction rules.
result Significantly outperforms methods that learn separately, providing insights into polymer glass transition temperatures.
The (isothermic) compressibility of lattice knots can be examined as a model of the effects of topology and geometry on the compressibility of ring polymers. In this paper, the compressibility of minimal length lattice knots in the simple cubic, face centered cubic and body centered cubic lattices are determined. Our r…
Tensor measures chirality for curves, even those with rough edges.
problem Quantifying chirality for complex, possibly irregular curves.
method Developed a tensorial chirality measure for rigid filaments and curves.
result A curve's chirality can be determined by its twist about perpendicular axes.
Slipknots found in random diagrams almost always.
problem The presence of slipknots in random diagrams.
method Developed knotoid diagrams to study slipknots in knot diagrams.
result Almost all knot diagrams are slipknotted.
Tying knots and linking microscopic loops of polymers, macromolecules, or defect lines in complex materials is a challenging task for material scientists. We demonstrate the knotting of microscopic topological defect lines in chiral nematic liquid crystal colloids into knots and links of arbitrary complexity by using l…
Bayesian optimisation for expensive experiments with shape prior.
problem Expensive experiments with time-varying control variables.
method Developed a novel Bayesian optimisation framework using Bernstein polynomial basis and dynamic polynomial degree adjustment.
result Demonstrated effectiveness on polymer fibre design and learning rate optimisation.
Novel method constructs covariance functions for Bayesian optimisation.
problem Bayesian optimisation with existing knowledge.
method Uses m-kernels to convert existing covariance functions to problem-specific ones.
result Constructs covariance functions matching the problem at hand.
We propose and study a simple model of dynamical redistribution of capital in a diversified portfolio. We consider a hypothetical situation of a portfolio composed of N uncorrelated stocks. Each stock price follows a multiplicative random walk with identical drift and dispersion. The rules of our model naturally give r…
In order to model entanglements of polymers in a confined region, we consider the linking numbers and writhes of cycles in random linear embeddings of complete graphs in a cube. Our main results are that for a random linear embedding of Kn in a cube, the mean sum of squared linking numbers and the mean sum of square…
Study reveals a universal formula for knotting in random equilateral polygons.
problem Probability of knotting in equilateral random polygons.
method Extensive Monte Carlo simulations with improved algorithms and knot invariants.
result A universal scaling formula for knotting probability with number of edges, involving exponential and power law factors.
Models of random knots help understand typical knot behavior.
problem Understanding typical knot behavior from a probabilistic viewpoint.
method Presented several randomized models of knots and links, reviewed known results, discussed properties, and explored finite type invariants.
result Asymptotic distribution of knot invariants in random knots studied.
Develops a braid-theoretic framework to analyze chirality in molecular knots.
problem Analyzing chirality in molecular knots constructed using circuit topology.
method Translated circuit topology approach to knot engineering into braid-theoretic framework, calculating Jones polynomial for binary combinations.
result Jones polynomial provides a powerful tool for analyzing chirality of molecular knots.
Chirality affects the curvature of molecular networks, influencing their shape and stability.
problem Understanding how chirality influences the curvature of molecular networks.
method Langevin dynamics simulations and constrained gradient optimization of square lattice networks.
result Linking chirality dictates the sign of Gaussian curvature in molecular chainmail networks.
Landmark Diffusion Maps reduce manifold learning complexity for high-volume data streams.
problem Complexity of out-of-sample extensions in manifold learning techniques.
method Landmark Diffusion Maps (L-dMaps) using pruned spanning trees or k-medoids to select landmark points.
result Up to 50-fold speedups in out-of-sample extension with less than 4% errors in manifold reconstruction.
In mathematics, the classical Plateau problem consists of finding the surface of least area that spans a given rigid boundary curve. A physical realization of the problem is obtained by dipping a stiff wire frame of some given shape in soapy water and then removing it; the shape of the spanning soap film is a solution …
Parallel algorithm speeds up Jones polynomial computation.
problem Efficient computation of knot complexity measures.
method First parallel algorithm for exact Jones polynomial computation.
result Reduces computational time by an exponential factor.
Machine learning reveals hidden features in knot classification.
problem Classifying the topology of closed curves.
method Investigating shortcut methods used by ML for knot classification.
result Developed a dataset and code to remove non-topological features.
Study on typical knots and links using grid diagrams, focusing on size, components, and writhe.
problem Understanding the statistical behavior of knots and links, especially their typical properties.
method Modeling knots and links with grid diagrams, examining three invariants: size, components, and writhe, through numerical analysis.
result The size of a random knot is uniformly distributed and linearly dependent on grid size, while the number of components follows a distribution whose mean and variance grow with log_2 of grid size.