Journal of Chemical Information and Modeling

By W. L. Jorgensen. 2005

759 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Physical and Theoretical Chemistry, Spectroscopy, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Tommi S. Jaakkola
2. Regina Barzilay
3. Wengong Jin
4. Kevin Yang
5. Gábor Csányi
6. Michele Ceriotti
7. Oscar Higgott
8. Oliver Fiehn

In Physical and Theoretical Chemistry

1. Gábor Csányi
2. Kevin Yang
3. Heng Ji
4. Tuan Manh Lai
5. Sandip De
6. Z. Li
7. Ali Emrouznejad
8. Regina Barzilay

In Spectroscopy

1. Oliver Fiehn
2. Tobias Kind
3. Jonathan Romero
4. Kevin Yang
5. Heng Ji
6. Tuan Manh Lai
7. Sandip De
8. Z. Li

In Computational Chemistry & Drug Discovery

1. Gábor Csányi
2. Michele Ceriotti
3. Tommi S. Jaakkola
4. Regina Barzilay
5. A. P. Bart'ok
6. Kevin Yang
7. Heng Ji
8. Tuan Manh Lai

Citations in the corpus

• Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (2018, methodology): “We measure the molecular similarity by computing Tanimoto similarity over Morgan fingerprints (Rogers & Hahn, 2010).”
• Comparing molecules and solids across structural and alchemical space. (2015, methodology): “This database constitutes a small fraction of a larger chemical library that contains millions of hypothetical structures screened for accessible synthetic pathways [58].”
• Optimal Design of Experiments by Combining Coarse and Fine Measurements. (2017, methodology): “We use a standard dataset of the solubility of 1144 organic molecules [27], and describe the molecule by concatenating the Avalon Fingerprint [28], the MACCS Fingerprint [29], and the 1024-bit Morgan6 Fingerprint [24].”
• Translation between Molecules and Natural Language (2022, methodology): “Jaeger et al. (2018) use the Morgan fin-gerprinting algorithm to convert each molecule into a ‘sentence’ of its substructures, to which it applies the Word2vec algorithm (Mikolov et al., 2013a,b).”
• The design space of E(3)-equivariant atom-centred interatomic potentials (2022, neutral): “BOTNet NequIP Linear ACE [10] sGDML [10] FCHL [12] GAP [4] ANI [62] PaiNN [21] GMsNN [63] DimeNet [16] NewtonNet [22] SchNet [14]”
• OpenFermion: the electronic structure package for quantum computers (2017, background): “A list of some of the most common basis sets expressed as sums of Gaussians can be found in the EMSL basis set exchange [58].”