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Blade
  • Member for 4 years, 7 months
  • Last seen more than a week ago
16 votes
3 answers
2k 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
821 views

On diagonal terms in the Coulomb matrix

7 votes
1 answer
320 views

Accuracy of Quantum Chemistry ML models

6 votes
1 answer
182 views

QM9 property based clustering

5 votes
1 answer
336 views

Generating molecular graph Laplacian based on Hückel theory

5 votes
2 answers
2k views

Euclidean distance between atoms using RDKit

5 votes
1 answer
433 views

QM9 dataset with chirality

4 votes
0 answers
109 views

Chirality as atom feature

4 votes
1 answer
217 views

On mathematics behind molecular orbital energies

4 votes
1 answer
146 views

Simple QM9 properties for prediction

4 votes
1 answer
448 views

Molecular similarity using Tanimoto coefficient

4 votes
0 answers
52 views

Validity of graph-based molecular representation in ML

4 votes
1 answer
295 views

Fundamental vibrational modes for QM9 molecules

4 votes
0 answers
184 views

Stability of molecule based on ring size

3 votes
1 answer
305 views

Representing conformers using SMILES and Graph representations

3 votes
1 answer
106 views

Probabilistic molecular graph models

3 votes
2 answers
314 views

What is maximum energy level of molecules?

3 votes
1 answer
354 views

Molecular orbital energies prediction with ML algorithms

2 votes
0 answers
70 views

Available datasets to study using Hückel theory

2 votes
0 answers
106 views

Grouping QM9 molecules

2 votes
1 answer
259 views

High errors in frontier orbital energy calculation using DFT

2 votes
0 answers
119 views

On drug-like criteria and QM9 dataset

1 vote
0 answers
125 views

Are molecular properties robust towards manipulations? [closed]

1 vote
2 answers
174 views

Syntactic vs Semantic validity of molecular graphs

1 vote
2 answers
559 views

Computing force fields using Open Babel

0 votes
0 answers
73 views

Graph representation of polymer nanocomposites

0 votes
1 answer
111 views

Naming a synthetic molecule from QM9 dataset [closed]