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quantum chemistry

19 papers

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Co-occurring keywords

graph neural network (3962) molecular property prediction (84) schrödinger equation (4) molecular graph (58) density functional theory (10) transfer learning (5449) variational quantum algorithm (10) molecular dynamics (47) neural wave function (2) variational monte carlo (4)

Papers

Machine Learning Driven Optimization of Fe-Based TMCs for Photodynamic Therapy IJCAI 2025
Rethinking Parity Check Enhanced Symmetry-Preserving Ansatz NIPS 2024
Quadratic Quantum Variational Monte Carlo NIPS 2024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models NIPS 2024
Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations NIPS 2024
Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian ICML 2023
Generalizing Neural Wave Functions ICML 2023
Generating QM1B with PySCF$_{\text{IPU}}$ NIPS 2023
GeoTMI: Predicting Quantum Chemical Property with Easy-to-Obtain Geometry via Positional Denoising NIPS 2023
Variational Monte Carlo on a Budget — Fine-tuning pre-trained Neural Wavefunctions NIPS 2023
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems NIPS 2022
Uncertainty-aware pseudo-labeling for quantum calculations UAI 2022
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need? NIPS 2022
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities NIPS 2021
On the equivalence of molecular graph convolution and molecular wave function with poor basis set NIPS 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics ICML 2020
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective AAAI 2019
Neural Message Passing for Quantum Chemistry ICML 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions NIPS 2017