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choderalab
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chiron
Differentiable Markov Chain Monte Carlo
https://github.com/choderalab/chiron/wiki
MIT License
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Add Space to SamplerState
#37
chrisiacovella
opened
3 months ago
0
Parallelism
#36
chrisiacovella
opened
4 months ago
0
Acceptance/Rejection class
#35
chrisiacovella
opened
4 months ago
1
Profiling
#34
chrisiacovella
opened
4 months ago
2
Add units to quantitites logged by reporters
#33
chrisiacovella
opened
4 months ago
0
Create new Chiron topology
#32
chrisiacovella
opened
4 months ago
0
Unit treatment
#31
chrisiacovella
opened
5 months ago
0
Create Chiron TestSystem class
#30
chrisiacovella
opened
5 months ago
3
We might also consider whether we want the `MCMCSampler` to be irrevocably bound to a single system and thermodynamic state, or if we want to be able to apply the same simulation object to different initial conditions.
#29
wiederm
opened
5 months ago
0
How should we approach local imports and type annotation?
#28
wiederm
opened
5 months ago
0
Add doc strings to scripts in Example folder
#27
wiederm
opened
5 months ago
0
MC move criteria updates. Should we make this a separate class that gets passed to the move?
#26
chrisiacovella
opened
5 months ago
4
Next steps
#25
wiederm
opened
5 months ago
0
Remove copy and switch to return SamplerState
#24
wiederm
opened
5 months ago
0
Swichting from OO to functional paradigma
#23
wiederm
closed
4 months ago
1
Using MCMCSampler instead of MCMCMove in multistate sampler
#22
wiederm
closed
5 months ago
0
Refactoring of MC moves
#21
wiederm
closed
4 months ago
5
MC move refactoring
#20
chrisiacovella
closed
4 months ago
7
Consistent treatment of frequency reporters
#19
wiederm
opened
5 months ago
0
Adding Simulation and MultistateSimulation reporter
#18
wiederm
closed
5 months ago
0
Implementation of offline free energy estimator
#17
wiederm
closed
5 months ago
1
Random number generation with Chiron
#16
chrisiacovella
closed
5 months ago
3
Adding offline mbar analysis
#15
wiederm
closed
6 months ago
0
Montecarlo barostat
#14
chrisiacovella
closed
5 months ago
2
Reduced potential update
#13
chrisiacovella
closed
6 months ago
1
thermodynamic state update
#12
chrisiacovella
closed
6 months ago
0
Update neighboring
#11
chrisiacovella
closed
6 months ago
1
enable support for mixed systems
#10
chrisiacovella
closed
6 months ago
1
Update README.md
#9
wiederm
closed
6 months ago
1
Multistate sampling
#8
wiederm
closed
3 months ago
5
Update README.md
#7
chrisiacovella
closed
6 months ago
0
multistate
#6
wiederm
closed
6 months ago
0
Adding optimization function
#5
wiederm
closed
6 months ago
0
adding HO array and LJ testsystem
#4
wiederm
closed
6 months ago
4
Base implementation of individual blocks
#3
wiederm
closed
6 months ago
1
Outline theory section
#2
wiederm
opened
8 months ago
0
Add set of testsystem
#1
wiederm
closed
6 months ago
1