diff --git a/ccsd/diffusion.py b/ccsd/diffusion.py index 735c3b8..948ec15 100644 --- a/ccsd/diffusion.py +++ b/ccsd/diffusion.py @@ -61,13 +61,15 @@ def __init__( self.folder = folder self.comment = comment self.seed = seed - self.args = { - "type": type, - "config": config, - "folder": folder, - "comment": comment, - "seed": seed, - } + self.args = EasyDict( + { + "type": type, + "config": config, + "folder": folder, + "comment": comment, + "seed": seed, + } + ) # Objects saved during the experiment self.cfg = None # config dictionary diff --git a/config/sample_qm9_CC demonstration.yaml b/config/sample_qm9_CC demonstration.yaml new file mode 100644 index 0000000..f168554 --- /dev/null +++ b/config/sample_qm9_CC demonstration.yaml @@ -0,0 +1,36 @@ +# Description: Configuration file to sample from the QM9 dataset with combinatorial complexes using CCSD +# Used for the demonstration of the code during the thesis' defense + +is_cc: True + +data: + data: QM9 + dir: './data' + max_node_num: 9 + min_node_val: 6 + max_node_val: 9 + node_label: symbol + min_edge_val: 1 + max_edge_val: 3 + edge_label: bond_type + d_min: 3 + d_max: 9 + +ckpt: ccsd_qm9_CC + +sampler: + predictor: Reverse + corrector: Langevin + snr: 0.2 + scale_eps: 0.7 + n_steps: 1 + +sample: + # divide_batch: 4 # optional, only if RAM issue occurs + n_samples: 16 # param only for mol datasets + cc_nb_eval: 1000 # param only for cc datasets + use_ema: False + noise_removal: True + probability_flow: False + eps: 1.0e-4 + seed: 42