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Computational chemistry

Papers archive 2025-07-28

archive papers tagged: 122 · with a code link: 48 · where Syntology ran a sample: 18 (14 with a run with no instrument failure, 4 where every run was a failure of Syntology's instrument) Syntology

Show: all tagged papersonly where code ran (18 of 122 tagged: 14 with a run with no instrument failure, 4 where every run was a failure of Syntology's instrument)

Page 2 of 2: papers 101 to 122 of 122, in archive order: by repositories listed in the archive (most first), then newest first, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers that list no repository come after every paper that lists one.

Papers without a page here are shown as plain text. A Syntology line reads “N ran (of which C constructed an object rather than computing a result; K with no instrument failure: H honoured, V violated, P with no contract checked; I where Syntology's instrument failed) · U unverified”; the figure “where Syntology's instrument failed” counts failures of Syntology's instrument, not of the code. When the archive marks a repository official for the paper, the line starts with that repository's state (the archive's flag, not a verdict on who wrote the code); hover it for the repositories the samples that ran came from. Abstracts are on each paper's page.

• Active Learning for Saddle Point Calculation
  10 Aug 2021 0 repositories listed
• Combining resampling and reweighting for faithful stochastic optimization
  31 May 2021 0 repositories listed
• Non-autoregressive electron flow generation for reaction prediction
  16 Dec 2020 0 repositories listed
• Multitask machine learning of collective variables for enhanced sampling of rare events
  7 Dec 2020 0 repositories listed
• Machine Learning Force Fields
  14 Oct 2020 0 repositories listed
• A Graph to Graphs Framework for Retrosynthesis Prediction
  28 Mar 2020 0 repositories listed
• Physics-Guided Machine Learning for Scientific Discovery: An Application in Simulating Lake Temperature Profiles
  28 Jan 2020 0 repositories listed
• Value-Added Chemical Discovery Using Reinforcement Learning
  10 Nov 2019 0 repositories listed
• DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations
  25 Sep 2019 0 repositories listed
• PaccMannᴿᴸ: Designing anticancer drugs from transcriptomic data via reinforcement learning
  29 Aug 2019 0 repositories listed
• FPScreen: A Rapid Similarity Search Tool for Massive Molecular Library Based on Molecular Fingerprint Comparison
  13 Jun 2019 0 repositories listed
• Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway
  7 Jun 2019 0 repositories listed
• Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model
  13 May 2019 0 repositories listed
• Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles
  31 Oct 2018 0 repositories listed
• Towards Robust Deep Neural Networks
  27 Oct 2018 0 repositories listed
• Pixel Chem: A Representation for Predicting Material Properties with Neural Network
  27 Sep 2018 0 repositories listed
• Jointly learning relevant subgraph patterns and nonlinear models of their indicators
  9 Jul 2018 0 repositories listed
• Exact Reconstruction of Euclidean Distance Geometry Problem Using Low-rank Matrix Completion
  12 Apr 2018 0 repositories listed
• Application of generative autoencoder in de novo molecular design
  21 Nov 2017 0 repositories listed
• Distributed Kernel K-Means for Large Scale Clustering
  9 Oct 2017 0 repositories listed
• Deep Learning for Computational Chemistry
  17 Jan 2017 0 repositories listed
• Ensembling classification models based on phalanxes of variables with applications in drug discovery
  20 Mar 2013 0 repositories listed