New method clusters ab initio dynamics to predict excited state properties.
problem Complex excited state dynamics in polyatomic systems.
method Time series guided clustering algorithm to generate meta-stable patterns.
result Accurate prediction of ground and excited state properties.
In this paper, we present a simple stock market model (the market game) which incorporates, as ab initio dynamics delayed majority dynamics, according to which agents (with heterogeneous strategies and price expectations) are rewarded if their actions at time t are the actions of the majority of agents at time t+1. We …
MBE combined with NNs reduces computational cost and improves accuracy.
problem Expensive computational cost of MBE for large systems.
method MBE combined with NNs, using NNs to reduce computational overhead.
result MBE and NNs complement each other, providing accurate predictions.
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly accurate self-consistent densities and molecular forces are found, indicating the…
Deep QMC methods use neural networks to solve quantum chemistry problems.
problem Solving the electronic Schrödinger equation from first principles.
method Quantum Monte Carlo with neural network wavefunctions.
result Highly accurate solutions at reduced computational cost.
Transfer learning boosts chemically accurate neural network potentials for organic molecules.
problem Developing accurate interatomic potentials from ab-initio data.
method Discriminative fine-tuning of pre-trained neural networks.
result Fine-tuning with energy labels alone can achieve accurate atomic forces.
We examine on the static and dynamical properties of quantum knots in a Bose-Einstein condensate. In particular, we consider the Gross-Pitaevskii model and revise a technique to construct ab initio the condensate wave-function of a generic torus knot. After analysing its excitation energy, we study its dynamics relatin…
We derive an equation of motion for interest-rate yield curves by applying a minimum Fisher information variational approach to the implied probability density. By construction, solutions to the equation of motion recover observed bond prices. More significantly, the form of the resulting equation explains the success …
New method uses machine learning to predict CO2 reduction catalysts without expensive ab initio calculations.
problem Predicting catalytic activity for CO2 reduction reactions using computationally expensive ab initio methods.
method Combining muffin-tin orbital theory descriptors with machine learning (ANN and KRR) for large-scale screening.
result Predicted CO adsorption energy with 0.05 eV mean absolute deviation, significantly improved over previous methods.
New model predicts molecular wavefunctions and densities with unprecedented accuracy.
problem Challenging task of predicting wavefunctions due to molecular rotations.
method Introduces SE(3)-equivariant operations for deep learning.
result Achieves speedups and error reductions over ab initio methods.
Deep learning predicts protein contacts with high accuracy.
problem Low quality contact predictions for proteins without homologs.
method Integrates evolutionary coupling and sequence conservation through an ultra-deep neural network.
result Significantly outperforms existing methods in contact prediction and ab initio folding.
Trading strategies evolve in a simulated market to outperform real data.
problem Creating profitable trading strategies in diverse market conditions.
method Agent-based model of heterogeneous agents evolving deep neural networks.
result Elite trading algorithms outperform in real high-frequency foreign exchange data.
PAN+SR tackles scalable symbolic regression for large p datasets.
problem Symbolic regression struggles with large number of input variables and measurement error.
method Combines ab initio nonparametric variable selection with SR to pre-screen and reduce search complexity.
result PAN+SR consistently enhances 19 SR methods' performance on challenging datasets.
Machine learning predicts band gaps for large organic crystals.
problem Predicting band gaps for complex organic crystal structures.
method Released a dataset of 12,500 crystal structures and their band gaps. Trained two state-of-the-art models to achieve a mean absolute error of 0.388 eV.
result Trained models predict band gaps with 13% error for an average gap of 3.05 eV.
We found a unified formula for description of the household incomes of all society classes, for instance, of those of the European Union in year 2007. This formula is a stationary solution of the threshold Fokker-Planck equation (derived from the threshold nonlinear Langevin one). The formula is more general than the w…
Improved neural network models predict molecular and material properties efficiently.
problem Training neural networks for accurate interatomic potentials is computationally expensive.
method Gaussian moment-based neural networks with improved architecture and active learning.
result The new models achieve high accuracy and reduced training times.
Researchers created an accurate kinetic energy functional for materials modeling.
problem Lack of accurate analytic kinetic energy functionals for large-scale ab initio materials modeling.
method Interpretative machine learning of crystal cell-averaged kinetic energy densities guided by a hybrid Gaussian process regression - neural network (GPR-NN) method.
result Constructed an analytic kinetic energy functional that reproduces Kohn-Sham DFT energy-volume curves with sufficient accuracy.
New algorithm efficiently trains machine learning models to atomic forces data.
problem Efficiently training machine learning models to large amounts of force data.
method Developed an efficient algorithm for training machine learning models to all available force data.
result Training to all available force data is only a few times more expensive than training to energies alone.
Committee neural network models improve accuracy and enable active learning for interatomic potentials.
problem Improving accuracy and generalization error in interatomic potentials.
method Adapting committee models to neural networks, using multiple models with shared descriptors, and applying active learning to select configurations.
result Committee disagreement provides a measure of generalization error and guides active learning to minimize it.
Machine learning improves coarse-graining of molecular dynamics models.
problem Creating accurate coarse-grained models for molecular dynamics simulations.
method Reformulated coarse-graining as a supervised machine learning problem using statistical learning theory and deep learning (CGnets).
result CGnets can capture multi-body terms and all-atom explicit-solvent free energy surfaces with fewer coarse-grained beads.
DenSNet learns electron densities for molecular dynamics, enabling accurate spectroscopic predictions.
problem Lack of accurate electronic observables in MLIPs for molecular dynamics.
method DenSNet uses SE(3)-equivariant neural networks to predict electron densities and total energy.
result DenSNet predicts infrared spectra with excellent agreement to experimental data.
GRAPE uses graph kernels to predict molecular energies efficiently.
problem Efficiently predicting molecular energies with physical constraints.
method GRAPE approach based on graph theory incorporating symmetries.
result GRAPE predicts atomization energies accurately on organic molecules.
Automated neural network potentials achieve coupled cluster accuracy for protonated water clusters.
problem Creating highly accurate potential energy surfaces for chemical systems.
method Automated fitting of neural network potentials to ab initio reference calculations.
result Single potential energy surface for H3O+ to H9O4+ clusters at essentially converged coupled cluster accuracy.
New fusion blocks improve equivariant neural networks for molecular dynamics.
problem Designing equivariant neural networks for tasks with global symmetries.
method Using fusion diagrams from tensor networks to design novel equivariant components.
result Improved performance with fewer parameters on chemical problems.
New method uses geometric moments for accurate machine learning potentials.
problem Creating high-dimensional potential energy surfaces efficiently.
method Feed-forward neural networks with invariant local molecular descriptors based on geometric moments.
result Accuracy comparable to established models, high efficiency.
Bayesian optimization helps find best nuclear interaction parameters.
problem Finding best coupling constants in complex nuclear interaction models.
method Bayesian optimization applied to chiral effective field theory.
result Bayesian optimization performs well in low-dimensional parameter domains.
AB dynamically scales gradients to mitigate asynchronous training delays.
problem Gradient delay in asynchronous training reduces model performance.
method Adaptive Braking (AB) dynamically scales gradients based on alignment.
result AB enables training with up to 32 update steps of delay without accuracy loss.
Machine learning speeds up infrared spectra prediction for large molecules.
problem Accurate prediction of molecular infrared spectra with high efficiency.
method Ab initio molecular dynamics simulations combined with neural network models.
result Highly accurate infrared spectra predictions for large molecules.
New method reconstructs 3D protein structures from cryo-EM images.
problem Reconstructing continuous protein structures from noisy cryo-EM projections.
method Neural network-based approach that models structural heterogeneity in Fourier space.
result Demonstrated successful ab initio reconstruction of 3D protein complexes.
Method extracts interpretable physical parameters from noisy spatiotemporal data.
problem Uncontrolled variables in spatiotemporal systems make analysis difficult.
method Physics-informed variational autoencoders for PDEs.
result Extracted parameters correlate well with ground truth physical parameters.
Develops machine learning models for excited states of CH2NH2+.
problem Accurately predicting excited-state properties and couplings for CH2NH2+.
method Combines neural networks and kernel ridge regression, encoding electronic states in inputs.
result Improved accuracy in predicting excited-state properties and couplings.
Deep QMC method accurately computes electronic excited states.
problem Accurate calculation of electronic excited states in large systems.
method Extends variational QMC with deep neural networks for excited states.
result Consistently achieves high accuracy for low-lying excited states.
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.
ABS dynamically adjusts batch size based on policy stability, improving RL performance.
problem Diminishing returns with large batch sizes in RL due to non-stationary data.
method Adaptive Batch Scaling (ABS) with Behavioral Divergence metric.
result Larger batch sizes can improve RL performance, contrary to conventional wisdom.
New model accurately predicts chemical bond breaking.
problem Challenges in describing bond breaking in quantum chemistry.
method Pretrained deep neural network wavefunction model Orbformer.
result Consistently converges to chemical accuracy (1 kcal/mol).
ML-FFs use ML to bridge chem. accuracy and efficiency.
problem Narrowing the gap between ab initio and classical FFs.
method Learn potential energy from structure data without fixed bonds.
result ML-FFs can achieve accuracy of ab initio methods with classical efficiency.
Accurate calibration of probabilistic predictive models learned is critical for many practical prediction and decision-making tasks. There are two main categories of methods for building calibrated classifiers. One approach is to develop methods for learning probabilistic models that are well-calibrated, ab initio. The…
Tempered sigmoids improve deep learning privacy.
problem Privacy-preserving deep learning with strict differential privacy guarantees.
method Developed tempered sigmoid activation functions for deep learning models.
result Tempered sigmoids outperform ReLU in achieving state-of-the-art accuracy.
Gaussian process regression cuts energy evaluations for atomic rearrangement paths.
problem Reducing computational effort for minimum energy paths in complex systems.
method Gaussian process regression to approximate energy surfaces and converge to minimum energy paths.
result Significant reduction in energy evaluations (less than a fifth for a test problem).
AB-SAGA optimizes distributed optimization over directed graphs using variance reduction and stochastic weights.
problem Optimizing distributed stochastic optimization over directed graphs with stochastic weights.
method AB-SAGA combines variance reduction and network-level gradient tracking, using both row and column stochastic weights.
result AB-SAGA converges linearly to the global optimal with a constant step-size and achieves a linear speed-up over centralized methods.
In this paper we continue the study of bi-conformal vector fields started in {\em Class. Quantum Grav.} {\bf 21} 2153-2177. These are vector fields defined on a pseudo-Riemannian manifold by the differential conditions $\lie P_{ab}=φP_{ab}$, $\lieΠ_{ab}=χΠ_{ab}$ where Pab, Πab are orthogonal and complementary…
In this paper a thorough study of the normal form and the first integrability conditions arising from {\em bi-conformal vector fields} is presented. These new symmetry transformations were introduced in {\em Class. Quantum Grav.}\textbf{21}, 2153-2177 and some of their basic properties were addressed there. Bi-conforma…
In the present paper a global conformal invariant Y of a closed initial data set is constructed. A spacelike hypersurface Σ in a Lorentzian spacetime naturally inherits from the spacetime metric a differentiation De, the so-called real Sen connection, which turns out to be determined completely by the ini…
The aim here is to continue the investigation in \cite{AB} of Jacobians of a Klein surface and also to correct an error in \cite{AB}.
Deep QMC ansatzes improve variational QMC accuracy.
problem Improving variational QMC accuracy with neural network ansatzes.
method Analysis of deep neural network ansatzes PauliNet and FermiNet convergence to fixed-node limit.
result Deep QMC ansatzes can reach fixed-node limit with large network sizes.
Gaussian process regression speeds up nudged elastic band calculations for transitions.
problem Reducing computational effort for calculating minimum energy paths in thermalized systems.
method Approximate energy surface generation and refinement using Gaussian process regression.
result The number of energy and force evaluations can be reduced by an order of magnitude.
AB-testing is a very popular technique in web companies since it makes it possible to accurately predict the impact of a modification with the simplicity of a random split across users. One of the critical aspects of an AB-test is its duration and it is important to reliably compute confidence intervals associated with…
We consider in this work representations of the of the fundamental group of the 3-punctured sphere in PU(2,1) such that the boundary loops are mapped to PU(2,1). We provide a system of coordinates on the corresponding representation variety, and analyse more specifically those representations correspond…