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Kim A. Nicoli, Ph.D.
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SchNetPack: A deep learning toolbox for atomistic systems
KT Schütt, P Kessel, M Gastegger, KA Nicoli, A Tkatchenko, KR Muller
Journal of chemical theory and computation 15 (1), 448-455, 2018
3652018
Asymptotically unbiased estimation of physical observables with neural samplers
KA Nicoli, S Nakajima, N Strodthoff, W Samek, KR Müller, P Kessel
Phys. Rev. E 101 (2), 023304, 2020
972020
Estimation of thermodynamic observables in lattice field theories with deep generative models
KA Nicoli, CJ Anders, L Funcke, T Hartung, K Jansen, P Kessel, ...
Physical Review Letters 126 (3), 032001, 2021
922021
Modern applications of machine learning in quantum sciences
A Dawid, J Arnold, B Requena, A Gresch, M Płodzień, K Donatella, ...
arXiv preprint arXiv:2204.04198, 2022
52*2022
Gradients should stay on path: better estimators of the reverse-and forward KL divergence for normalizing flows
L Vaitl, KA Nicoli, S Nakajima, P Kessel
Machine Learning: Science and Technology 3 (4), 045006, 2022
182022
Path-gradient estimators for continuous normalizing flows
L Vaitl, KA Nicoli, S Nakajima, P Kessel
International Conference on Machine Learning, 21945-21959, 2022
102022
Detecting and Mitigating Mode-Collapse for Flow-based Sampling of Lattice Field Theories
KA Nicoli, CJ Anders, T Hartung, K Jansen, P Kessel, S Nakajima
Phys. Rev. D 108, 114501 108 (11), 2023
82023
Machine Learning of Thermodynamic Observables in the Presence of Mode Collapse
KA Nicoli, C Anders, L Funcke, T Hartung, K Jansen, P Kessel, ...
The 38th International Symposium on Lattice Field Theory, 2022
62022
Modern applications of machine learning in quantum sciences, arXiv e-prints
A Dawid, J Arnold, B Requena, A Gresch, M Płodzień, K Donatella, ...
arXiv preprint arXiv:2204.04198, 2022
62022
Comment on" Solving Statistical Mechanics Using VANs": Introducing saVANt-VANs Enhanced by Importance and MCMC Sampling
KA Nicoli, P Kessel, N Strodthoff, W Samek, KR Müller, S Nakajima
arXiv preprint arXiv:1903.11048, 2019
42019
Physics-informed bayesian optimization of variational quantum circuits
K Nicoli, CJ Anders, L Funcke, T Hartung, K Jansen, S Kühn, KR Müller, ...
Advances in Neural Information Processing Systems 36, 2024
22024
NeuLat: a toolbox for neural samplers in lattice field theories
KA Nicoli, CJ Anders, L Funcke, K Jansen, S Nakajima, P Kessel
The 40th International Symposium on Lattice Field Theory, 2023
2023
Deep generative models for thermodynamics of spin systems and field theories
KA Nicoli
Technische Universität Berlin, 2023
2023
Analysis of Atomistic Representations Using Weighted Skip-Connections
KA Nicoli, P Kessel, M Gastegger, KT Schütt
arXiv preprint arXiv:1810.09751, 2018
2018
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Articles 1–14