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Blade
  • Member for 2 years, 11 months
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16 votes
3 answers
1k views

Are there any datasets containing molecules with more than 38 heavy atoms?

12 votes
2 answers
2k views

SMILES vs. Graph representation in deep learning

8 votes
1 answer
713 views

On diagonal terms in the Coulomb matrix

7 votes
1 answer
292 views

Accuracy of Quantum Chemistry ML models

6 votes
1 answer
143 views

QM9 property based clustering

5 votes
1 answer
278 views

Generating molecular graph Laplacian based on Hückel theory

5 votes
1 answer
375 views

QM9 dataset with chirality

4 votes
1 answer
859 views

Euclidean distance between atoms using RDKit

4 votes
0 answers
89 views

Chirality as atom feature

4 votes
1 answer
146 views

On mathematics behind molecular orbital energies

4 votes
1 answer
114 views

Simple QM9 properties for prediction

4 votes
2 answers
269 views

What is maximum energy level of molecules?

4 votes
1 answer
300 views

Molecular similarity using Tanimoto coefficient

4 votes
0 answers
37 views

Validity of graph-based molecular representation in ML

4 votes
1 answer
260 views

Fundamental vibrational modes for QM9 molecules

4 votes
0 answers
131 views

Stability of molecule based on ring size

3 votes
1 answer
145 views

Representing conformers using SMILES and Graph representations

3 votes
1 answer
93 views

Probabilistic molecular graph models

3 votes
1 answer
317 views

Molecular orbital energies prediction with ML algorithms

2 votes
0 answers
69 views

Available datasets to study using Hückel theory

2 votes
0 answers
92 views

Grouping QM9 molecules

2 votes
1 answer
160 views

High errors in frontier orbital energy calculation using DFT

2 votes
0 answers
81 views

On drug-like criteria and QM9 dataset

1 vote
0 answers
121 views

Are molecular properties robust towards manipulations? [closed]

1 vote
2 answers
96 views

Syntactic vs Semantic validity of molecular graphs

1 vote
2 answers
307 views

Computing force fields using Open Babel

0 votes
0 answers
62 views

Graph representation of polymer nanocomposites

0 votes
1 answer
103 views

Naming a synthetic molecule from QM9 dataset [closed]