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. GAGA accelerates 3D molecular generation by replacing long trajectories with Gaussian approximations.
problem High computational cost of long generative trajectories in 3D molecular generation.
method GAGA identifies a characteristic step where molecular data becomes sufficiently Gaussian, replacing the trajectory with a Gaussian approximation.
result Significant improvement in both generation quality and computational efficiency.
Develops active learning for scale-bridging simulations.
problem Quantitative predictions in nanoporous media and inertial confinement fusion.
method Active learning approach to optimize fine-scale simulations for coarse-scale hydrodynamics.
result Optimizes use of fine-scale simulations for coarse-scale predictions.
GIBBON unifies Bayesian optimization for various problem types.
problem Bayesian optimization across noisy, multi-fidelity, and batch optimisations.
method Novel approximation of information gain for a single framework.
result Significantly lower computational overhead compared to existing approaches.
Multitask Gaussian process regression reduces data generation costs for molecular property prediction.
problem Data bottleneck in training surrogate models for molecular properties.
method Multitask Gaussian process regression over heterogeneous data sources (CC and DFT).
result Predicts at CC-level accuracy with over an order of magnitude reduction in data generation cost.
Framework learns physics-informed continuum models from molecular data.
problem Discovering accurate and robust data-driven continuum models from molecular simulation data.
method Operator regression framework using neural networks in modal space with physical inductive biases.
result Learned operators generalize to unseen system characteristics.
Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we assess multiple ML approaches for predicting the atomization energy of organic molecules. Our resulting models learn the difference between low…
This work improves molecular design by efficiently selecting diverse candidate molecules.
problem Designing molecules that satisfy multiple conflicting objectives.
method A modular 'generate-then-optimize' framework using generative models and a novel acquisition function.
result Significant improvements in sample efficiency across synthetic and application-driven tasks.
Graph Energy Matching improves generation quality for molecular graphs.
problem Discrete energy-based models struggle with efficient and high-quality sampling for graph generation.
method Inspired by transport-map optimization, Graph Energy Matching learns a permutation-invariant potential energy to guide sampling.
result GEM matches or surpasses discrete diffusion baselines on molecular graph benchmarks.
Optimizes data acquisition in high-dimensional Bayesian optimization.
problem Suboptimal data acquisition in high-dimensional Bayesian optimization tasks.
method Utility-calibrated variational inference to align approximations with BO goals.
result Optimal data acquisition decisions under a limited computational budget.
Diffusion maps are a nonlinear manifold learning technique based on harmonic analysis of a diffusion process over the data. Out-of-sample extensions with computational complexity O(N), where N is the number of points comprising the manifold, frustrate applications to online learning applications requiring…
Proposes a multi-fidelity machine learning strategy integrating low-fidelity deterministic and high-fidelity Bayesian models.
problem Addressing the accuracy-efficiency trade-off in machine learning with scarce high-fidelity data.
method Integrates a non-probabilistic regression model for low-fidelity with a Bayesian model for high-fidelity, trained in a staggered scheme.
result Achieves comparable performance in mean and uncertainty estimation with reduced training time and effective mitigation of overfitting.
Enhances multi-fidelity modeling with DGPs for different input domains.
problem Improving prediction accuracy with multi-fidelity models using different input domains.
method Extends Deep Gaussian Processes (DGPs) to handle different input domains for high and low-fidelity models.
result Demonstrates improved performance on real-world physical problems.
A new model designs molecular latent vectors for drug discovery.
problem Designing effective molecular descriptors from molecular structures.
method Proposes a denoising diffusion probabilistic model (DDPM) for variational autoencoding molecular graphs.
result Demonstrates superior prediction performance and robustness compared to existing approaches.
A new BO framework reduces costs by using low-fidelity data.
problem Optimizing expensive experiments with low-fidelity data.
method Developed a multi-fidelity cost-aware Bayesian optimization framework.
result Significantly outperforms state-of-the-art BO methods.
HYVINT generates hypergraphs with intensity-driven incidence formation and variational learning.
problem Challenges in generating hypergraphs with mechanistic interpretation and limited latent space.
method HYVINT uses intensity-driven incidence formation and a lower-bound variational estimator for latent representations.
result HYVINT achieves strong fidelity and novelty on synthetic and real-world hypergraphs.
This work improves surrogate models for balancing accuracy and cost in multi-fidelity methods.
problem Balancing accuracy and computational cost in multi-fidelity methods.
method Develops context-aware surrogate models for multi-fidelity importance sampling and Bayesian inverse problems.
result Context-aware surrogate models can lead to runtime speedups of up to one order of magnitude.
This paper reviews Gaussian process-based multi-fidelity techniques for different fidelity relationships.
problem Combining accurate and cheap models for complex system design.
method Gaussian process-based multi-fidelity modeling techniques for varying fidelity relationships.
result Comparison of techniques on analytical and aerospace engineering problems.
MoFlow generates chemically valid molecular graphs from latent representations.
problem Generating chemically valid molecular graphs from latent representations is challenging.
method MoFlow uses a flow-based approach with Glow for bond generation and a novel graph conditional flow for atom generation, ensuring chemical validity and efficiency.
result MoFlow achieves state-of-the-art performance in molecular graph generation and optimization.
Machine learning combines high- and low-fidelity models for efficient uncertainty quantification and optimization.
problem Efficiently combining high- and low-fidelity models for uncertainty quantification and optimization.
method Machine learning-based multi-fidelity methods for uncertainty quantification and optimization.
result Unified perspective on multi-fidelity priors for optimization.
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
problem Comparing GNNs and classical featurisations for molecular property and cliff prediction.
method Systematic exploration and comparison of PDVs, ECFPs, and GNNs; introduction of substructure pooling.
result Sort & Slice outperforms hash-based folding in ECFP vectorization.
We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof of concept, we demonstrate that it can be used to generate drug-like molecules w…
Novel RL approach for molecular design using quantum mechanics.
problem Existing RL methods for molecular design are limited in scope and reward function.
method Formulation in Cartesian coordinates, direct use of quantum mechanics for reward function, translation and rotation invariant state-action space.
result Agent efficiently learns to solve molecular design tasks from scratch.
This paper improves surrogate modeling for noisy data.
problem Uncertainty in high-fidelity models due to noise.
method Comprehensive framework for multi-fidelity surrogate modeling.
result Estimates uncertainty in high-fidelity model predictions.
A new MCMC method combines low and high-fidelity models to reduce computation.
problem Inefficient computation of expensive target densities in scientific applications.
method Pseudo-marginal MCMC approach using a telescoping series of low-fidelity models.
result Asymptotically exact multi-fidelity MCMC algorithms for reduced computational cost.
Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervised predictive models in the downstream tas…
This paper presents a method to efficiently estimate rare event probabilities using a combination of high and low-fidelity models.
problem Estimating the probability of failure for complex systems using high-fidelity models is expensive and inaccurate for rare events.
method The paper introduces a multi-fidelity surrogate modeling strategy using active learning and subset simulation to merge high and low-fidelity models.
result The method significantly reduces computational cost while maintaining high accuracy in estimating rare event probabilities.
The paper compares multi-fidelity methods for Gaussian process surrogates in physics.
problem Limited availability of data due to expensive simulations.
method Extending non-linear autoregressive methods to multi-fidelity models and incorporating delay terms.
result Multi-fidelity methods generally have smaller prediction error for the same computational cost.
LSS learns molecular trajectories from MD data.
problem Limited integration time steps in MD simulations.
method Three deep learning networks for slow collective variables, dynamics, and configuration reconstruction.
result Generates ultra-long synthetic folding trajectories.
Efficiently predicts high-fidelity PDE solutions using multi-fidelity Gaussian processes.
problem Expensive high-fidelity solutions for PDEs on discretized domains.
method Multi-Fidelity High-Order Gaussian Process (MFHoGP) that integrates multi-fidelity examples and scales to large numbers of outputs.
result Significantly reduces the cost of high-fidelity PDE solutions through efficient Gaussian process modeling.
FNO model predicts GCS pressure fields with 81% less data, even with limited high-fidelity data.
problem Accurate prediction of complex physical behaviors in large-scale 3D geological carbon storage problems with limited data.
method Multi-fidelity Fourier Neural Operator (FNO) for efficient training with multi-fidelity datasets.
result Multi-fidelity FNO model predicts pressure fields with reasonable accuracy even with limited high-fidelity data.
Paper optimizes multi-fidelity function with fast learning rates.
problem Optimizing a locally smooth function with limited budget and varying fidelity approximations.
method Kometo algorithm that achieves simple regret rates without knowing function smoothness or fidelity assumptions.
result Kometo algorithm outperforms previous methods empirically.
A fast method learns plasma collision kernels from simulations, improving kinetic models.
problem Improving kinetic models for plasma dynamics beyond the weakly coupled regime.
method Data-driven collisional operator, fast spectral separation method.
result Accurately captures plasma dynamics in moderately coupled regime.
New method finds failures in high-fidelity simulators with fewer steps.
problem Finding failures in high-fidelity simulators is expensive and impractical.
method Adaptive stress testing with backward algorithm adaptation from low-fidelity to high-fidelity.
result Significantly fewer high-fidelity simulation steps needed to find failures.
AniDS improves molecular force field modeling by learning anisotropic noise.
problem Molecular force field modeling suffers from oversimplified assumptions about atomic motions.
method AniDS introduces anisotropic noise generation for better modeling of directional and structural variability.
result AniDS outperforms existing methods on benchmarks, achieving significant improvements in force prediction accuracy.
New methods combine low and high-fidelity data for accurate surrogate modeling.
problem Challenges in surrogate modeling for high-dimensional outputs with limited training data.
method Projection-based multifidelity linear regression methods integrating low-fidelity and high-fidelity data.
result Multifidelity methods achieve up to 12% improvement in median accuracy compared to single-fidelity methods.
Machine learning models simulate molecular spectra and reactions in solvents.
problem Accurate simulation of molecular spectra and reactions in solvent environments.
method Introduced FieldSchNet, a deep neural network for modeling molecular interactions with external fields.
result Demonstrated significant lowering of Claisen rearrangement reaction activation barrier using FieldSchNet.
Improves Bayesian optimization for multi-fidelity functions.
problem Inefficient estimation of black-box functions due to ignored or oversimplified correlations between fidelities.
method Proposes DNN-MFBO using deep neural networks to capture complex relationships between fidelities.
result Shows significant improvement in optimization performance on synthetic and real-world datasets.
Proposes a method to estimate conditional quantiles using both high-fidelity and low-fidelity data.
problem Difficulty in estimating conditional quantiles with scarce high-fidelity data.
method Two-stage, model-agnostic method using local quantile link and level function estimation.
result The method yields more accurate quantile estimates and tighter prediction intervals.
Engineering problems often involve data sources of variable fidelity with different costs of obtaining an observation. In particular, one can use both a cheap low fidelity function (e.g. a computational experiment with a CFD code) and an expensive high fidelity function (e.g. a wind tunnel experiment) to generate a dat…
Framework for training-free guidance in discrete diffusion models for molecular generation.
problem No equivalent training-free guidance methods for discrete diffusion models.
method Framework using guidance functions for discrete data.
result Demonstrated utility on molecular graph generation tasks.
Optimizes molecular generation for chemist preferences.
problem Models lack inherent preferences for chemist-desired structures.
method Fine-tuning with Direct Preference Optimization.
result Approach is simple, efficient, and highly effective.
New RL method designs 3D molecules with improved symmetry.
problem Lack of 3D information in molecular design.
method Symmetry-aware actor-critic architecture using spherical harmonics.
result Improves generalization and molecule quality.
Computational simulations with different fidelity have been widely used in engineering design. A high-fidelity (HF) model is generally more accurate but also more time-consuming than an low-fidelity (LF) model. To take advantages of both HF and LF models, multi-fidelity surrogate models that aim to integrate informatio…
Generative models accelerate molecular dynamics by four orders of magnitude.
problem Femtosecond time steps limit access to slow molecular processes.
method Deep generative modeling framework that accelerates sampling.
result Quantitative characterization of equilibrium ensembles and dynamical relaxation processes.
FlowMO uses Gaussian Processes for molecular property prediction with uncertainty.
problem Predicting molecular properties with uncertainty for small datasets.
method Gaussian Processes implemented in FlowMO, built on GPflow and RDKit.
result Comparable predictive performance to deep learning but superior uncertainty calibration.
This work improves surrogate models using low-fidelity data to enhance accuracy and efficiency.
problem Limited training data makes high-fidelity models unreliable.
method Uses low-fidelity data to augment input space and condition high-fidelity models.
result Increased predictive accuracy and reduced computational cost compared to existing methods.
New neural network training method uses bi-fidelity data to reduce errors.
problem Training neural networks with limited high-fidelity data.
method Bi-fidelity ℓ1-regularization strategies. result Bi-fidelity ℓ1-regularization reduces errors by one order of magnitude.