issues
search
kvkarandashev
/
bmapqml
Machine learning for target property optimization.
MIT License
0
stars
0
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Replace list comparison operations?
#16
kvkarandashev
opened
1 year ago
0
simulation gets stuck
#15
janweinreich
closed
2 years ago
3
conserve_stochiometry does not work?
#14
janweinreich
opened
2 years ago
0
from bmapqml.python_parallelization import embarrassingly_parallel
#13
janweinreich
closed
2 years ago
1
missing requierement
#12
janweinreich
opened
2 years ago
2
add option to save results for plots
#11
janweinreich
opened
2 years ago
0
MC simulations without bias
#10
janweinreich
closed
2 years ago
2
not an issue but more of an update/suggestion
#9
janweinreich
closed
2 years ago
2
Behaviour of gradient based hyperparamteropt
#8
janweinreich
opened
2 years ago
4
KeyError
#7
janweinreich
closed
2 years ago
1
ValueError after most recent push
#6
janweinreich
closed
2 years ago
3
History of trajectory
#5
janweinreich
closed
2 years ago
4
from bmapqml.chemxpl.utils import xyz_list2mols_extgraph output = xyz_list2mols_extgraph(["/home/jan/projects/MOLOPT/molopt/examples/chemxpl/MC_minimization/t.xyz"])
#4
janweinreich
closed
2 years ago
4
Missing read_xyz_file() function in bmapqml/chemexp/utils.py
#3
janweinreich
closed
2 years ago
1
Quadruple bond needed?
#2
janweinreich
closed
2 years ago
2
chemgraph_to_canonical_rdkit returns invalid smiles
#1
janweinreich
closed
2 years ago
2