File size: 2,060 Bytes
b470349 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 | model_config_orig = {
"use_pbc": True,
"regress_forces": True,
"otf_graph": True,
"max_neighbors": 20,
"max_radius": 8.0, # 12.0, #NOTE changed from 12 to 8
"max_num_elements": 23,
"num_layers": 8,
"sphere_channels": 128,
"attn_hidden_channels": 64,
"num_heads": 8,
"attn_alpha_channels": 64,
"attn_value_channels": 16,
"ffn_hidden_channels": 128,
"norm_type": "layer_norm_sh",
"lmax_list": [4],
"mmax_list": [2],
"grid_resolution": 18,
"num_sphere_samples": 128,
"edge_channels": 128,
"use_atom_edge_embedding": True,
"share_atom_edge_embedding": False,
"distance_function": "gaussian",
"num_distance_basis": 512,
"attn_activation": "silu",
"use_s2_act_attn": False,
"use_attn_renorm": True,
"ffn_activation": "silu",
"use_gate_act": False,
"use_grid_mlp": True,
"use_sep_s2_act": True,
"alpha_drop": 0.1,
"drop_path_rate": 0.1,
"proj_drop": 0.0,
"weight_init": "uniform",
}
model_config_small = { # ca 4.8M params
"use_pbc": True,
"regress_forces": True,
"otf_graph": True,
"max_neighbors": 20,
"max_radius": 8.0,
"max_num_elements": 23,
"num_layers": 5, #8,
"sphere_channels": 64, #128,
"attn_hidden_channels": 32, #64,
"num_heads": 4, # 8
"attn_alpha_channels": 32, #64,
"attn_value_channels": 16,
"ffn_hidden_channels": 64, #128,
"norm_type": "layer_norm_sh",
"lmax_list": [4],
"mmax_list": [2],
"grid_resolution": 18,
"num_sphere_samples": 128,
"edge_channels": 64, #128,
"use_atom_edge_embedding": True,
"share_atom_edge_embedding": False,
"distance_function": "gaussian",
"num_distance_basis": 512,
"attn_activation": "silu",
"use_s2_act_attn": False,
"use_attn_renorm": True,
"ffn_activation": "silu",
"use_gate_act": False,
"use_grid_mlp": True,
"use_sep_s2_act": True,
"alpha_drop": 0.1,
"drop_path_rate": 0.1,
"proj_drop": 0.0,
"weight_init": "uniform",
}
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