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Browse files- fftrainer_config_in_use.yaml +67 -0
- optimal.pt +3 -0
fftrainer_config_in_use.yaml
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model:
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ff_block:
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- act: gelu
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out_mlp_dims:
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- 256
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- 4
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post_mlp_dims:
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- 256
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- 256
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- 1
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pre_mlp_dims:
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- 256
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- 256
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- 3
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tanh_output: 20.0
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type: MMBondedConj
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- act: gelu
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out_mlp_dims:
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- 256
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- 3
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pre_mlp_dims:
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- 256
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- 256
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- 3
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type: ChargeVolume
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- act: gelu
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charge14: 0.5
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disp_damping_factor: 120.0
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fix_li_alpha: 1.0e-06
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ind14: 0.5
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li_damp_clip: 0.2
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out_mlp_dims:
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- 256
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- 3
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pol_damping_factor: 0.39
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pre_mlp_dims:
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- 256
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- 256
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- 3
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s12: 1.5
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type: Exp6Pol
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vdw14: 0.5
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graph_block:
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feature_layer:
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act: gelu
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atom_embedding_dim: 32
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edge_mlp_dims:
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- 64
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- 256
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- 2
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node_mlp_dims:
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- 64
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- 256
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- 2
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gnn_layer:
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act: gelu
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at_channels: 16
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ffn_dims:
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- 256
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- 2
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gnn_dims:
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- 256
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- 256
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- 4
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gnn_type: EGT
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heads: 16
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jk: cat
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optimal.pt
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version https://git-lfs.github.com/spec/v1
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oid sha256:ae47a6e6860b563908a2e0a83d4a3f6adc1c36b48f544e2241d24066d43d539c
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size 111892932
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