ReactionAtlas is an iterative ML framework that proposes candidate reactions from seed molecules, filters them with an ML force field for valid transition states, and grows a network of ~47,000 reactions among ~12,000 compounds up to C4 in pre-biotic chemistry.
T.et al.Machine Learning Force Fields.Chem
11 Pith papers cite this work. Polarity classification is still indexing.
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Proposes generative pseudo-force fields trained on quadratic pseudo-potentials from noisy equilibria as a time-step-agnostic diffusion variant for efficient molecular conformation generation with high validity on QM9.
A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
Machine learning models, especially certain deep neural networks, can predict lattice thermal conductivity with useful accuracy across different generalization tests while being orders of magnitude faster than first-principles calculations.
A 1.62-trillion-atom molecular dynamics simulation achieves ab initio accuracy with 100x speedup over prior machine learning force fields and 86.9% weak scaling to 45,000 GPGPUs.
Reformulation of many-body dispersion via a correlation matrix yields pairwise force decomposition and unified energy-force-Hessian expressions.
I-QMapper is a Jupyter-based interactive tool that combines qubit layout construction with real-time and historical calibration analytics for error-aware mapping on superconducting NISQ devices.
Systematic tests show naive fine-tuning excels for single-task accuracy while multihead replay best preserves out-of-distribution robustness in MLIP adaptation.
DeltaDiff is a physics-guided inference method that predicts mutant protein structures from a baseline diffusion model without retraining, tested on three systems with nonlocal changes.
Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.
MACE-MPA-0 predicts Li diffusion Ea of 0.22 eV in LiF, fine-tuned version with 300 points gives 0.20 eV, close to DeePMD reference of 0.24 eV, using far less training data.
citing papers explorer
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ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
ReactionAtlas is an iterative ML framework that proposes candidate reactions from seed molecules, filters them with an ML force field for valid transition states, and grows a network of ~47,000 reactions among ~12,000 compounds up to C4 in pre-biotic chemistry.
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Generative Pseudo-Force Fields for Molecular Generation
Proposes generative pseudo-force fields trained on quadratic pseudo-potentials from noisy equilibria as a time-step-agnostic diffusion variant for efficient molecular conformation generation with high validity on QM9.
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A Quantum Multi-Programming Framework to Maximize Quantum Resources for the LUCJ Ansatz
A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
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Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning Surrogates
Machine learning models, especially certain deep neural networks, can predict lattice thermal conductivity with useful accuracy across different generalization tests while being orders of magnitude faster than first-principles calculations.
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Trillion-atom molecular dynamics simulations with ab initio accuracy
A 1.62-trillion-atom molecular dynamics simulation achieves ab initio accuracy with 100x speedup over prior machine learning force fields and 86.9% weak scaling to 45,000 GPGPUs.
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Structured force reformulation of many-body dispersion: towards effective atom--atom decomposition and surrogate modeling
Reformulation of many-body dispersion via a correlation matrix yields pairwise force decomposition and unified energy-force-Hessian expressions.
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I-QMapper: Error-Aware Layout Optimization and Device Diagnostics for NISQ Hardware
I-QMapper is a Jupyter-based interactive tool that combines qubit layout construction with real-time and historical calibration analytics for error-aware mapping on superconducting NISQ devices.
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Fine-tuning MLIP foundation models: strategies for accuracy and transferability
Systematic tests show naive fine-tuning excels for single-task accuracy while multihead replay best preserves out-of-distribution robustness in MLIP adaptation.
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DeltaDiff: Training-Free, Physics-Guided Machine Learning for Predicting Mutant Protein Structures
DeltaDiff is a physics-guided inference method that predicts mutant protein structures from a baseline diffusion model without retraining, tested on three systems with nonlocal changes.