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Assigning Confidence to Molecular Property Prediction

Assigning Confidence to Molecular Property Prediction

Expert Opinion on Drug Discovery (EODD), 2021
23 February 2021
AkshatKumar Nigam
R. Pollice
Matthew F. D. Hurley
Riley J. Hickman
Matteo Aldeghi
Naruki Yoshikawa
Seyone Chithrananda
Vincent A. Voelz
Alán Aspuru-Guzik
    AI4CE
ArXiv (abs)PDFHTML

Papers citing "Assigning Confidence to Molecular Property Prediction"

13 / 13 papers shown
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational
  Learning
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational LearningNeural Information Processing Systems (NeurIPS), 2024
Sizhe Liu
Jun Xia
Lecheng Zhang
Yuchen Liu
Yue Liu
...
Zhangyang Gao
Bozhen Hu
Cheng Tan
Hongxin Xiang
Stan Z. Li
264
6
0
19 Oct 2024
Ranking over Regression for Bayesian Optimization and Molecule Selection
Ranking over Regression for Bayesian Optimization and Molecule SelectionAPL Machine Learning (AML), 2024
Gary Tom
Stanley Lo
Samantha Corapi
Alán Aspuru-Guzik
Benjamín Sánchez-Lengeling
BDL
242
6
0
11 Oct 2024
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
Mohammad Ghazi Vakili
Christoph Gorgulla
AkshatKumar Nigam
Dmitry Bezrukov
Daniel Varoli
...
Feng Ren
Yudong Cao
Igor Štagljar
Alán Aspuru-Guzik
Alex Zhavoronkov
184
19
0
13 Feb 2024
Graph Neural Network Interatomic Potential Ensembles with Calibrated
  Aleatoric and Epistemic Uncertainty on Energy and Forces
Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and ForcesPhysical Chemistry, Chemical Physics - PCCP (PCCP), 2023
Jonas Busk
Mikkel N. Schmidt
Ole Winther
Tejs Vegge
Peter Bjørn Jørgensen
355
16
0
10 May 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey
Deep Learning Methods for Small Molecule Drug Discovery: A SurveyIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023
Wenhao Hu
Yingying Liu
Xuanyu Chen
Wenhao Chai
Hangyue Chen
Hongwei Wang
Gaoang Wang
421
19
0
01 Mar 2023
Calibration and generalizability of probabilistic models on low-data
  chemical datasets with DIONYSUS
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUSDigital Discovery (DD), 2022
Gary Tom
Riley J. Hickman
Aniket N. Zinzuwadia
A. Mohajeri
Benjamín Sánchez-Lengeling
A. Aspuru‐Guzik
278
27
0
03 Dec 2022
Materials Property Prediction with Uncertainty Quantification: A
  Benchmark Study
Materials Property Prediction with Uncertainty Quantification: A Benchmark StudyApplied Physics Reviews (APR), 2022
Daniel Varivoda
Rongzhi Dong
Sadman Sadeed Omee
Jianjun Hu
AI4CE
416
33
0
04 Nov 2022
Graph Machine Learning for Design of High-Octane Fuels
Graph Machine Learning for Design of High-Octane FuelsAIChE Journal (AIChE J.), 2022
Jan G. Rittig
Martin Ritzert
Artur M. Schweidtmann
Stefanie Winkler
Jana M. Weber
P. Morsch
K. Heufer
Martin Grohe
Alexander Mitsos
Manuel Dahmen
407
31
0
01 Jun 2022
On scientific understanding with artificial intelligence
On scientific understanding with artificial intelligenceNature Reviews Physics (Nat. Rev. Phys.), 2022
Mario Krenn
R. Pollice
S. Guo
Matteo Aldeghi
Alba Cervera-Lierta
...
Florian Hase
A. Jinich
AkshatKumar Nigam
Zhenpeng Yao
Alán Aspuru-Guzik
327
284
0
04 Apr 2022
MaterialsAtlas.org: A Materials Informatics Web App Platform for
  Materials Discovery and Survey of State-of-the-Art
MaterialsAtlas.org: A Materials Informatics Web App Platform for Materials Discovery and Survey of State-of-the-Artnpj Computational Materials (npj Comput Mater), 2021
Jianjun Hu
Stanislav Stefanov
Yuqi Song
Sadman Sadeed Omee
Steph-Yves M. Louis
Edirisuriya M Dilanga Siriwardane
Yong Zhao
306
44
0
09 Sep 2021
Calibrated Uncertainty for Molecular Property Prediction using Ensembles
  of Message Passing Neural Networks
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks
Jonas Busk
Peter Bjørn Jørgensen
Arghya Bhowmik
Mikkel N. Schmidt
Ole Winther
Tejs Vegge
285
58
0
13 Jul 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural
  Networks for Inverse Molecular Design
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular DesignDigital Discovery (DD), 2021
AkshatKumar Nigam
R. Pollice
Alán Aspuru-Guzik
286
74
0
07 Jun 2021
Curiosity in exploring chemical space: Intrinsic rewards for deep
  molecular reinforcement learning
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning
Luca Thiede
Mario Krenn
AkshatKumar Nigam
Alán Aspuru-Guzik
269
36
0
17 Dec 2020
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