Deep Learning for Computational Chemistry

17 January 2017

Papers citing "Deep Learning for Computational Chemistry"

27 / 27 papers shown

Title
MolFusion: Multimodal Fusion Learning for Molecular Representations via Multi-granularity Views Muzhen Cai Sendong Zhao Haochun Wang Yanrui Du Zewen Qiang Bing Qin Ting Liu 37 0 0 26 Jun 2024
A Supervised Information Enhanced Multi-Granularity Contrastive Learning Framework for EEG Based Emotion Recognition Xiang Li Jian Song Zhigang Zhao Chunxiao Wang Dawei Song Bin Hu 47 2 0 12 May 2024
Gemtelligence: Accelerating Gemstone classification with Deep Learning Tommaso Bendinelli Luca Biggio D. Nyfeler Abhigyan Ghosh P. Tollan M. Kirschmann Olga Fink 25 1 0 31 May 2023
Intelligent gradient amplification for deep neural networks S. Basodi K. Pusuluri Xueli Xiao Yi Pan ODL 21 1 0 29 May 2023
Essential Number of Principal Components and Nearly Training-Free Model for Spectral Analysis Yifeng Bie Shuai You Xinrui Li Xuekui Zhang Tao Lu 16 0 0 30 Dec 2022
Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions Luca Thiede Chong Sun A. Aspuru‐Guzik 31 1 0 27 Nov 2022
Variance Tolerance Factors For Interpreting ALL Neural Networks Sichao Li Amanda S. Barnard FAtt 32 3 0 28 Sep 2022
Deep Neural Network Approximation of Invariant Functions through Dynamical Systems Qianxiao Li T. Lin Zuowei Shen 24 6 0 18 Aug 2022
SIBILA: A novel interpretable ensemble of general-purpose machine learning models applied to medical contexts A. Banegas-Luna Horacio Pérez-Sánchez 30 1 0 12 May 2022
Stochastic Modeling of Inhomogeneities in the Aortic Wall and Uncertainty Quantification using a Bayesian Encoder-Decoder Surrogate Sascha Ranftl Malte Rolf-Pissarczyk G. Wolkerstorfer Antonio Pepe Jan Egger W. Linden G. Holzapfel 31 9 0 21 Feb 2022
Improving Molecular Representation Learning with Metric Learning-enhanced Optimal Transport Fang Wu Nicolas Courty Shuting Jin Stan Z. Li OOD OT 21 8 0 13 Feb 2022
Performance, Successes and Limitations of Deep Learning Semantic Segmentation of Multiple Defects in Transmission Electron Micrographs Ryan Jacobs Mingren Shen Yuhan Liu Wei Hao Xiaoshan Li ... Zeming Xie Zitong Huang Chao Wang Kevin G. Field D. Morgan 25 2 0 15 Oct 2021
Partial success in closing the gap between human and machine vision Robert Geirhos Kantharaju Narayanappa Benjamin Mitzkus Tizian Thieringer Matthias Bethge Felix Wichmann Wieland Brendel VLM AAML 48 221 0 14 Jun 2021
Tensor Processing Primitives: A Programming Abstraction for Efficiency and Portability in Deep Learning & HPC Workloads E. Georganas Dhiraj D. Kalamkar Sasikanth Avancha Menachem Adelman Deepti Aggarwal ... Ramanarayan Mohanty Hans Pabst Brian Retford Barukh Ziv A. Heinecke 26 17 0 12 Apr 2021
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 30 83 0 18 May 2020
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation M. Gastegger A. McSloy M. Luya Kristof T. Schütt R. Maurer 16 46 0 11 May 2020
Fractional Deep Neural Network via Constrained Optimization Harbir Antil R. Khatri R. Löhner Deepanshu Verma 30 29 0 01 Apr 2020
Physics-Guided Machine Learning for Scientific Discovery: An Application in Simulating Lake Temperature Profiles X. Jia J. Willard Anuj Karpatne J. Read Jacob Aaron Zwart M. Steinbach Vipin Kumar AI4CE PINN 23 207 0 28 Jan 2020
Deep learning in bioinformatics: introduction, application, and perspective in big data era Yu Li Chao Huang Lizhong Ding Zhongxiao Li Yijie Pan Xin Gao AI4CE 21 295 0 28 Feb 2019
Multimodal Deep Neural Networks using Both Engineered and Learned Representations for Biodegradability Prediction Garrett B. Goh Khushmeen Sakloth Charles Siegel Abhinav Vishnu J. Pfaendtner HAI 28 11 0 13 Aug 2018
Neural networks for post-processing ensemble weather forecasts S. Rasp Sebastian Lerch 23 343 0 23 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 172 183 0 30 Apr 2018
Deep Learning in Pharmacogenomics: From Gene Regulation to Patient Stratification Alexandr A Kalinin Gerald A. Higgins Narathip Reamaroon S. M. Reza Soroushmehr Ari Allyn-Feuer I. Dinov Kayvan Najarian B. Athey OOD 36 122 0 25 Jan 2018
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 21 90 0 07 Dec 2017
A trans-disciplinary review of deep learning research for water resources scientists Chaopeng Shen AI4CE 33 682 0 06 Dec 2017
What does fault tolerant Deep Learning need from MPI? Vinay C. Amatya Abhinav Vishnu Charles Siegel J. Daily 28 19 0 11 Sep 2017
Google's Neural Machine Translation System: Bridging the Gap between Human and Machine Translation Yonghui Wu M. Schuster Z. Chen Quoc V. Le Mohammad Norouzi ... Alex Rudnick Oriol Vinyals G. Corrado Macduff Hughes J. Dean AIMat 716 6,746 0 26 Sep 2016