Add AIMSNeXtNet baseline model

config.json

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+{
+  "architecture": "AIMSNeXtNet",
+  "ml": {
+    "embedding": {
+      "kind": "aims",
+      "embedding_type": "AIMSMolEmbedding",
+      "channel_first": null,
+      "max_len": null,
+      "min_charge": null,
+      "max_charge": null,
+      "embeddings": [
+        "aims_mol"
+      ],
+      "nce_bins": null,
+      "ev_range": null,
+      "child_ordering": "canonical",
+      "ring_bond_weight": 0.5,
+      "peptide": {
+        "mods": null
+      },
+      "max_atoms": 64,
+      "bfs_depth": 24,
+      "bfs_width": 16,
+      "rw_steps": 6,
+      "collision_energy_scale": 100.0,
+      "collision_energy_default": 70.0,
+      "include_atomic_mass": true,
+      "enhanced_embedding": true,
+      "max_rings": 12,
+      "max_neighbors": 4,
+      "use_non_backtracking_rw": true,
+      "use_isotope_distribution": true,
+      "use_reduced_elements": true
+    },
+    "model": {
+      "kind": "aimsnext",
+      "model_type": "AIMSNeXtNet",
+      "channels": 1024,
+      "groups": 32,
+      "num_resnext_blocks": 12,
+      "num_grouped_convs": 3,
+      "mlp_hidden": 2048,
+      "dropout": 0.2,
+      "mlp_wider": false,
+      "output_channels": 1,
+      "use_backbone_attention": true,
+      "use_backbone_skip": true,
+      "num_attn_heads": 8,
+      "se_reduction": 16,
+      "drop_path_rate": 0.1,
+      "num_experts": 8,
+      "deeper_backbone": false
+    },
+    "loss": {
+      "loss_function": "SpectrumCosineLoss",
+      "sqrt_intensity": true,
+      "region_weight_diagnostic": 1.5,
+      "region_weight_high_mz": 2.0,
+      "heteroscedastic": false,
+      "mz_weighted_loss": false
+    },
+    "optimizer": {
+      "optimizer_function": "Adam",
+      "lr": 0.0001
+    },
+    "bayesian_network": {
+      "bayes": false,
+      "sample_nbr": 3
+    },
+    "sampler": {
+      "sampler_type": null,
+      "max_length": 40,
+      "min_length": 10,
+      "scale": 1.0,
+      "a": 1.0,
+      "b": 0.1,
+      "c": 0.9,
+      "d": 5.0,
+      "min_prob": 0.1,
+      "max_prob": 1.0,
+      "weighted_by_chemistry": false,
+      "phosphorus_weight": 3.0,
+      "sulfone_weight": 2.0,
+      "azo_weight": 2.5,
+      "large_mol_weight": 1.5,
+      "large_mol_threshold": 30
+    },
+    "batch_size": 64,
+    "shuffle": true,
+    "pin_memory": true,
+    "output_column": "spectrum",
+    "max_epochs": 100,
+    "limit_train_batches": 1.0,
+    "limit_val_batches": 1.0,
+    "gradient_clip_val": null,
+    "precision": 32,
+    "float32_matmul_precision": "high",
+    "transfer_learning": false,
+    "metrics": [
+      "SpectrumCosineMetric",
+      "PoorPred",
+      "MediocrePred",
+      "OkPred"
+    ],
+    "valid_metrics": null,
+    "train_metrics": null
+  },
+  "ms": {
+    "kind": "eims",
+    "bin_size": 1.0,
+    "down_shift": 0.5,
+    "max_mz": 1024.0,
+    "take_max": false,
+    "take_sqrt": false,
+    "normalization": null
+  }
+}

model.safetensors

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+version https://git-lfs.github.com/spec/v1
+oid sha256:6333c9e0a2071ab8686a6edca8166ae0aecb337353f0a47b68340f34e6164950
+size 933659456