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Emulating in fortran the trained neural network in PES-learn

Status: Open.

#30 In CCQC/PES-Learn;

· Bingsnow opened on Jan 31, 2025

How to modify the scaling technique used in neural network ,can we specify the scaling technique to be used in training ?

Status: Open.

#29 In CCQC/PES-Learn;

· Bingsnow opened on Jan 30, 2025

conflict in training neural network model

Status: Open.

#28 In CCQC/PES-Learn;

· Bingsnow opened on Jan 22, 2025

Bulk systems

Status: Open.

#23 In CCQC/PES-Learn;

· faridf opened on Oct 11, 2022

Computing the energy

Status: Open.

#22 In CCQC/PES-Learn;

· ganeshbhat333 opened on Apr 24, 2022

Implement batched grid reduction

Status: Open.

#21 In CCQC/PES-Learn;

· adabbott opened on Jul 22, 2019

Implement hyperparameter optimization of powers of interatomic distances

Status: Open.

#18 In CCQC/PES-Learn;

· adabbott opened on Jul 8, 2019

Enable kernel optimization

Status: Open.

#15 In CCQC/PES-Learn;

· adabbott opened on Jun 14, 2019

Validation set handling

Status: Open.

#14 In CCQC/PES-Learn;

· adabbott opened on Jun 14, 2019

NaNs in learning if PES file contains entries without energies

Status: Open.

#13 In CCQC/PES-Learn;

· adabbott opened on Jun 3, 2019

Implement smart regex

Status: Open.

#9 In CCQC/PES-Learn;

· adabbott opened on Feb 21, 2019

Uniterpretable error when energy regex fails to match

Status: Open.

#8 In CCQC/PES-Learn;

· adabbott opened on Jan 23, 2019