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Less is more: sampling chemical space with active learning

28 January 2018

Papers citing "Less is more: sampling chemical space with active learning"

50 / 90 papers shown

Title
Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space Fuchun Ge Pavlo O. Dral AI4CE 70 1 0 22 May 2025
Optimal Invariant Bases for Atomistic Machine Learning Alice Allen Emily Shinkle Roxana Bujack Nicholas Lubbers 181 1 0 30 Mar 2025
A practical guide to machine learning interatomic potentials -- Status and future Ryan Jacobs D. Morgan Siamak Attarian Jun Meng Chen Shen ... K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood 174 35 0 12 Mar 2025
Learning atomic forces from uncertainty-calibrated adversarial attacks Henrique Musseli Cezar Tilmann Bodenstein Henrik Andersen Sveinsson Morten Ledum Simen Reine Sigbjørn Løland Bore AAML AI4CE 136 0 0 25 Feb 2025
Implicit Delta Learning of High Fidelity Neural Network Potentials Stephan Thaler Cristian Gabellini Nikhil Shenoy Prudencio Tossou AI4CE 248 1 0 08 Dec 2024
OpenQDC: Open Quantum Data Commons Cristian Gabellini Nikhil Shenoy Stephan Thaler Semih Cantürk Daniel McNeela Dominique Beaini Michael Bronstein Prudencio Tossou AI4CE 223 1 0 29 Nov 2024
Efficient Biological Data Acquisition through Inference Set Design Ihor Neporozhnii Julien Roy Emmanuel Bengio Jason Hartford 159 2 0 25 Oct 2024
regAL: Python Package for Active Learning of Regression Problems Elizaveta Surzhikova Jonny Proppe AI4CE 79 2 0 23 Oct 2024
Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling Alessio Fallani Ramil I. Nugmanov Jose A. Arjona-Medina Jörg Kurt Wegner Alexandre Tkatchenko Kostiantyn Chernichenko MedIm AI4CE 106 5 0 10 Oct 2024
All-in-one foundational models learning across quantum chemical levels Yuxinxin Chen Pavlo O. Dral AI4CE 119 2 0 18 Sep 2024
On the design space between molecular mechanics and machine learning force fields Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu ... Kyunghyun Cho Joe G. Greener Peter K. Eastman Stefano Martiniani M. Tuckerman AI4CE 201 12 0 03 Sep 2024
$${\it Asparagus}$: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces$ ${\it Asparagus}$ : A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces K. Töpfer Luis Itza Vazquez-Salazar Markus Meuwly 109 5 0 21 Jul 2024
CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules Vivin Vinod Peter Zaspel 116 7 0 20 Jun 2024
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 263 2 0 20 May 2024
Dflow, a Python framework for constructing cloud-native AI-for-Science workflows Xinzijian Liu Yanbo Han Zhuoyuan Li Jiahao Fan Chengqian Zhang ... Zhicheng Zhong Hang Zheng Jun Cheng Linfeng Zhang Han Wang AI4CE 46 2 0 29 Apr 2024
Physics-informed active learning for accelerating quantum chemical simulations Yi-Fan Hou Lina Zhang Quanhao Zhang Fuchun Ge Pavlo O. Dral AI4CE 147 7 0 18 Apr 2024
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 99 17 0 14 Mar 2024
Deciphering diffuse scattering with machine learning and the equivariant foundation model: The case of molten FeO Ganesh Sivaraman C. Benmore AI4CE 70 0 0 01 Mar 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations Raúl P. Peláez Guillem Simeon Raimondas Galvelis Antonio Mirarchi Peter K. Eastman Stefan Doerr Philipp Thölke T. Markland Gianni De Fabritiis AI4CE 231 23 0 27 Feb 2024
Image Super-resolution Inspired Electron Density Prediction Chenghan Li Or Sharir Shunyue Yuan G. Chan DiffM 79 7 0 19 Feb 2024
3DReact: Geometric deep learning for chemical reactions Puck van Gerwen K. Briling Charlotte Bunne Vignesh Ram Somnath Rubén Laplaza Andreas Krause C. Corminboeuf 3DV 141 10 0 13 Dec 2023
Coherent energy and force uncertainty in deep learning force fields Peter Bjørn Jørgensen Jonas Busk Ole Winther Mikkel N. Schmidt 81 3 0 07 Dec 2023
Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water Viktor Zaverkin David Holzmüller Robin Schuldt Johannes Kastner 108 20 0 03 Dec 2023
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows Pavlo O. Dral Fuchun Ge Yi-Fan Hou Peikun Zheng Yuxinxin Chen ... Lina Zhang Shuang Zhang Arif Ullah Quanhao Zhang Yanchi Ou 68 37 0 31 Oct 2023
Pareto Optimization to Accelerate Multi-Objective Virtual Screening Jenna C. Fromer David E. Graff Connor W. Coley 113 10 0 16 Oct 2023
Spline-based neural network interatomic potentials: blending classical and machine learning models Joshua A Vita D. Trinkle 80 5 0 04 Oct 2023
Accurate machine learning force fields via experimental and simulation data fusion Sebastien Röcken Julija Zavadlav AI4CE 110 23 0 17 Aug 2023
TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials Guillem Simeon Gianni De Fabritiis 176 58 0 10 Jun 2023
Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science D. P. Kovács Ilyes Batatia E. Arany Gábor Csányi AI4CE 144 117 0 23 May 2023
Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces Jonas Busk Mikkel N. Schmidt Ole Winther Tejs Vegge Peter Bjørn Jørgensen 95 10 0 10 May 2023
Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation Cuong Q. Nguyen Dante A. Pertusi K. Branson AI4CE 89 13 0 27 Apr 2023
Deep Learning Techniques for Hyperspectral Image Analysis in Agriculture: A Review Mohamed Fadhlallah Guerri C. Distante Paolo Spagnolo F. Bougourzi A. Taleb-Ahmed 108 80 0 26 Apr 2023
InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems Fang Wu Huiling Qin Siyuan Li Stan Z. Li Xianyuan Zhan Jinbo Xu 138 5 0 08 Apr 2023
Lifelong Machine Learning Potentials Marco Eckhoff Markus Reiher 196 24 0 10 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 183 22 0 03 Mar 2023
Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space Ayana Ghosh Sergei V. Kalinin M. Ziatdinov 100 9 0 06 Jan 2023
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Stephan Thaler Gregor Doehner Julija Zavadlav 145 21 0 15 Dec 2022
Transfer learning for chemically accurate interatomic neural network potentials Viktor Zaverkin David Holzmüller Luca Bonfirraro Johannes Kastner 137 28 0 07 Dec 2022
AfroLM: A Self-Active Learning-based Multilingual Pretrained Language Model for 23 African Languages Bonaventure F. P. Dossou A. Tonja Oreen Yousuf Salomey Osei Abigail Oppong Iyanuoluwa Shode Oluwabusayo Olufunke Awoyomi Chris C. Emezue 121 60 0 07 Nov 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 114 77 0 13 Oct 2022
When does deep learning fail and how to tackle it? A critical analysis on polymer sequence-property surrogate models Himanshu T. Patra AI4CE 54 1 0 12 Oct 2022
Active Few-Shot Classification: a New Paradigm for Data-Scarce Learning Settings Aymane Abdali Vincent Gripon Lucas Drumetz Bartosz Bogusławski 107 1 0 23 Sep 2022
Unveil the unseen: Exploit information hidden in noise Bahdan Zviazhynski G. Conduit 56 3 0 17 Sep 2022
DPA-1: Pretraining of Attention-based Deep Potential Model for Molecular Simulation Duoduo Zhang Hangrui Bi Fu-Zhi Dai Wanrun Jiang Linfeng Zhang Han Wang AI4CE 149 56 0 17 Aug 2022
Diversifying Design of Nucleic Acid Aptamers Using Unsupervised Machine Learning Siba Moussa Michael Kilgour Clara Jans Alex Hernandez-Garcia M. Čuperlović-Culf Yoshua Bengio L. Simine 72 7 0 10 Aug 2022
Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials Mathias Jacob Schreiner Arghya Bhowmik Tejs Vegge Jonas Busk Ole Winther 132 88 0 25 Jul 2022
NeuralNEB -- Neural Networks can find Reaction Paths Fast Mathias Jacob Schreiner Arghya Bhowmik Tejs Vegge Peter Bjørn Jørgensen Ole Winther 196 34 0 20 Jul 2022
PyRelationAL: a python library for active learning research and development P. Scherer Thomas Gaudelet Alison Pouplin Alice Del Vecchio S. SurajM Oliver Bolton Jyothish Soman J. Taylor-King Lindsay Edwards KELM 91 2 0 23 May 2022
Machine Learning Diffusion Monte Carlo Energies Kevin Ryczko J. Krogel Isaac Tamblyn DiffM 106 16 0 09 May 2022
Towards Robust Deep Active Learning for Scientific Computing Simiao Ren Yang Deng Willie J. Padilla Jordan M. Malof OOD 94 0 0 29 Jan 2022