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.
A2I Transformer predicts atom energies from coordinates, avoiding heavy featurization.
problem Efficiently predicting atom energies from molecular coordinates with minimal featurization.
method End-to-end model using self-attention, permutation-equivariant.
result Stable predictions with significantly smaller errors than molecular dynamics simulations.
This paper explores machine learning landscapes using molecular energy analogy.
problem Understanding the solution space and nature of predictions in machine learning.
method Analogy with molecular potential energy landscapes to explore machine learning landscapes.
result Emergent properties of machine learning landscapes can be related to molecular structure, thermodynamics, and kinetics.
Enhances diffusion-based sampling for molecular systems.
problem Inefficiency and thermodynamic mode miss in diffusion-based samplers for molecular systems.
method Introduces a sequential bias along collective variables (CVs) to encourage exploration and increase temperature in the projected space.
result Improves efficiency, mode discovery, and free energy estimation; first to demonstrate reactive sampling.
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a non-linear statistical regression problem of reduced complexity. Regression models a…
Gaussian process regression loses locality in high dimensions, affecting molecular energy surface fitting.
problem Loss of locality in high-dimensional Gaussian process regression.
method Analysis of Matern family kernels and multi-zeta basis functions.
result The property of locality disappears in high dimensions, impacting regression quality.
New method combines deep learning and quantum mechanics for efficient molecular statistics.
problem Computational expense in extracting statistics from molecular systems.
method Adaptive Markov chain Monte Carlo with Normalizing Flow and MLP for quantum accuracy.
result Rapid convergence to Boltzmann distribution and accurate thermodynamic observables.
Cormorant learns molecular properties via rotationally covariant neural networks.
problem Learning molecular potential energy surfaces and properties.
method Rotationally covariant neural network architecture with tensor products and Clebsch-Gordan decomposition.
result Significantly outperforms competing algorithms in learning molecular Potential Energy Surfaces.
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.
Machine learning improves molecular dynamics simulations by reducing costs and enhancing accuracy.
problem Inaccurate and costly molecular dynamics simulations hinder chemical system description.
method Adaptive sampling of reference data points and machine learning models for predicting molecular properties.
result Machine learning models can predict molecular dipole moments and infrared spectra accurately.
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.
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.
Proposes linking energy and force uncertainty in deep learning potentials.
problem Uncertainty in predicted energies and forces in machine learning models.
method Introduces a spatially correlated noise process to link energy and force uncertainty.
result Demonstrates the approach on molecular datasets, linking energy and force uncertainties.
New methods use machine learning to simulate rare transitions in molecular systems.
problem Simulating rare transitions between metastable states in molecular dynamics.
method Generative models and reinforcement learning for importance sampling.
result Efficiently generated transition paths linking metastable states.
New dataset abla2DFT for drug-like molecules benchmarks neural network potentials.
problem Lack of large, diverse datasets for training neural network potentials in quantum chemistry.
method Developed a new dataset abla2DFT containing energies, forces, and molecular properties for drug-like molecules. result First dataset with relaxation trajectories for drug-like molecules.
New couplings improve understanding of molecular dynamics convergence.
problem Understanding convergence of Andersen dynamics in high dimensions.
method Presented couplings to obtain sharp convergence bounds in the Wasserstein sense.
result Sharp convergence bounds in the Wasserstein sense without global convexity.
BNEM improves Boltzmann sampler efficiency.
problem Generating IID samples from Boltzmann distributions efficiently.
method Bootstrapped Noised Energy Matching (NEM) combined with diffusion-based learning and bootstrapping.
result BNEM achieves state-of-the-art performance with improved robustness.
wACSFs improve machine learning potentials for molecular structures.
problem Improving accuracy and efficiency of machine learning potentials for molecular structures.
method Introducing wACSFs based on ACSFs, optimizing parameters with a genetic algorithm.
result wACSFs lead to better generalization performance and require fewer descriptors.
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.
Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best performance is achieved when the known physical constraints are encoded in the mac…
SchNet models quantum interactions using continuous filters, outperforming traditional methods.
problem Capturing continuous atomic positions in molecules without losing physical information.
method Continuous-filter convolutional neural network architecture in SchNet.
result SchNet models both total energy and interatomic forces with rotationally invariant predictions and a smooth potential energy surface.
HIP-NN models molecular energies using a deep neural network with hierarchical terms.
problem Accurately predicting molecular energies from quantum calculations.
method HIP-NN decomposes molecular properties into a sum of hierarchical terms generated by a neural network.
result Achieves state-of-the-art performance with 0.26 kcal/mol mean absolute error.
New method calibrates uncertainty in molecular property predictions.
problem Uncalibrated uncertainty estimates in molecular property predictions.
method Message Passing Neural Networks with calibrated probabilistic predictive distribution.
result Accurate molecular formation energy predictions with well-calibrated uncertainty.
A new method relaxes molecules without needing non-equilibrium data.
problem Molecular relaxation requires understanding non-equilibrium structures.
method MoreRed: molecular relaxation by reverse diffusion with time step prediction.
result MoreRed learns a simpler pseudo potential energy surface.
Lipid-bilayers are the fundamental constituents of the walls of most living cells and lipid vesicles, giving them shape and compartment. The formation and growing of pores in a lipid bilayer have attracted considerable attention from an energetic point of view in recent years. Such pores permit targeted delivery of dru…
New method uses biased MD to create accurate MLIPs.
problem Creating a comprehensive data set for MLIPs.
method Bias MD by MLIP's energy uncertainty, using gradient-based uncertainties.
result Develops uniformly accurate MLIPs with lower computational cost.
A new method uses IVA to fuse diverse molecular features for better machine learning predictions.
problem Challenges in selecting features for accurate molecular property prediction.
method Independent Vector Analysis (IVA) for fusing multiple molecular feature vectors into a single, compact set.
result Improved prediction performance of regression models for molecular properties.
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
Smooth flows for physical systems with smooth energies and forces.
problem Smooth energies for physical simulations and force computation.
method Smooth mixture transformations on compact intervals and hypertori, using root-finding and the inverse function theorem.
result Smooth flows allow training by force matching and use as molecular dynamics potentials.
Machine learning predicts molecular crystal stability.
problem Predicting the stability of molecular crystals.
method Supervised and unsupervised machine learning techniques to classify and predict lattice energy.
result Data-driven assessment of chemical groups' contribution to crystal stability.
A new training method improves MLIPs for faster, lighter simulations.
problem High computational and memory costs of complex MLIPs for large-scale MD simulations.
method Teacher-student training framework using latent atomic energy knowledge.
result Lightweight student MLIPs achieve faster MD speeds and comparable accuracy to teachers.
Machine learning models accurately predict molecular magnetic anisotropy tensors.
problem Accurately modeling molecular magnetic anisotropy tensors.
method Gaussian-moment neural-network approach for machine learning.
result Achieved accuracy of 0.3--0.4 cm−1 for magnetic anisotropy tensor predictions. Automated AL improves ML potentials for organic molecules, reducing training data by 90%.
problem Developing accurate and transferable ML potentials for molecular energetics.
method Active learning via Query by Committee (QBC) to sample chemical space.
result AL-based potentials achieve similar accuracy with 10-25% of data, outperforming ANI-1.
Energy-based diffusion models improve molecular sampling and simulation.
problem Inconsistency between diffusion model scores and equilibrium distributions.
method Fokker-Planck regularization to enforce consistency.
result Improved consistency and efficient sampling of biomolecular systems.
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.
Generative model predicts molecular conformations more likely to be observed experimentally.
problem Conventional force field methods generate similar conformations, not likely to be observed experimentally.
method Deep generative graph neural network that learns to generate energetically favorable conformations.
result Generated conformations are closer to reference conformations than conventional methods.
GDML learns effective CG models from all-atom data.
problem Learning effective coarse-grained force fields efficiently.
method Ensemble learning with stratified sampling and GDML.
result GDML yields smaller free energy error than neural networks.
Quantum machine learning boosts drug discovery efficiency.
problem Enhancing drug discovery through quantum computing.
method Quantum neural networks on gate-based quantum computers.
result Significant advancements in molecular property prediction and generation.
Framework learns surrogates for molecular dynamics across multiple time-scales.
problem Stable molecular dynamics simulations require small time-steps, but long-time-scale moments need repeated simulations.
method Implicit Transfer Operator Learning with denoising diffusion probabilistic models and SE(3) equivariant architecture.
result Models can generate self-consistent stochastic dynamics across multiple time-scales.
Deep neural network predicts molecular wave functions in minimal basis.
problem Improving accuracy and efficiency in quantum chemistry calculations.
method Adapted SchNet for Orbitals (SchNOrb) model in quasi-atomic minimal basis.
result Model accurately predicts molecular orbital energies and wavefunctions for large molecules.
Autoencoders discover and accelerate molecular dynamics simulations.
problem Efficient sampling of macromolecular folding landscapes with high free energy barriers.
method Employing auto-associative artificial neural networks to learn nonlinear collective variables (CVs) that are explicit and differentiable functions of atomic coordinates.
result Substantial speedups in exploration of configurational space and discovery of data-driven CVs.
Study compares atom representations in graph neural networks for molecular properties.
problem Incorrect attribution of results in molecular property prediction due to varying atom features.
method Evaluated multiple atom representations on free energy, solubility, and metabolic stability predictions.
result Different atom representations can lead to varying predictive performance in graph neural networks.
Auto-encoders learn atomistic to coarse-grained mappings for molecular dynamics.
problem Simulating large systems in molecular dynamics is computationally expensive.
method Auto-encoders learn both atomistic to coarse-grained mappings and the coarse-grained potential energy function.
result Auto-encoders enable efficient simulation of larger systems in molecular dynamics.
RNN operators solve Newton's equations with large timesteps for molecular dynamics.
problem Solving Newton's equations of motion with large timesteps for molecular dynamics simulations.
method Recurrent Neural Networks (RNN) operators to solve Newton's equations using past trajectory data.
result Significant speedup in molecular dynamics simulations with timesteps up to 4000 times larger.
Enhances solar cell efficiency prediction using deep neural networks.
problem Predicting HOMO values for organic solar cells from limited experimental data.
method Ensemble deep neural network (SINet) using SMILES and InChI molecular representations.
result Significant performance improvement from transfer learning and dual molecular representations.
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.
Introduce a thermodynamically informed, temperature-transferable MLCG framework for proteins.
problem Temperature transferability of MLCG models for proteins.
method Explicit decomposition of CG potential into energetic and entropic components.
result Reproduces temperature-dependent quantities like heat capacity.
Improved molecular property prediction using updated neural message passing.
problem Predicting properties of molecules and materials accurately.
method Extended neural message passing model with edge update network.
result Superior prediction of formation energies and other properties on multiple datasets.