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ALCHEMI Toolkit

  • User Guide
  • Supported Models
  • Examples
  • API
  • Changelog
  • Github
  • User Guide
  • Supported Models
  • Examples
  • API
  • Changelog
  • Github

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Modules

  • Data module (AtomicData, Batch, readers/writers)
    • nvalchemi.data.AtomicData
    • nvalchemi.data.Batch
    • nvalchemi.data.AtomicDataZarrWriter
    • nvalchemi.data.AtomicDataZarrReader
    • nvalchemi.data.Dataset
    • nvalchemi.data.InMemoryDataset
    • nvalchemi.data.DataLoader
    • nvalchemi.data.Reader
    • nvalchemi.data.datapipes.MultiDataset
    • nvalchemi.data.datapipes.MultiDatasetSampler
    • nvalchemi.data.datapipes.MultiDatasetBatchSampler
    • nvalchemi.data.datapipes.ZarrArrayConfig
    • nvalchemi.data.datapipes.ZarrWriteConfig
  • Hooks — Core Framework
    • nvalchemi.hooks.Hook
    • nvalchemi.hooks.CheckpointableHook
    • nvalchemi.hooks.HookContext
    • nvalchemi.hooks.DynamicsContext
    • nvalchemi.hooks.TrainContext
    • nvalchemi.hooks.HookRegistryMixin
    • nvalchemi.hooks.BiasedPotentialHook
    • nvalchemi.hooks.NeighborListHook
    • nvalchemi.hooks.StageTimingHook
    • nvalchemi.hooks.TorchProfilerHook
    • nvalchemi.hooks.WrapPeriodicHook
    • nvalchemi.hooks.Reporter
    • nvalchemi.hooks.ReportingOrchestrator
    • nvalchemi.hooks.ReportingState
    • nvalchemi.hooks.ScalarSnapshot
    • nvalchemi.hooks.collect_scalars
    • nvalchemi.hooks.TensorBoardReporter
    • nvalchemi.hooks.RichReporter
    • nvalchemi.hooks.RichLayout
    • nvalchemi.hooks.BaseRichLayout
    • nvalchemi.hooks.TrainingRichLayout
    • nvalchemi.hooks.DynamicsRichLayout
  • Dynamics module
    • Architecture Overview
    • Dynamics Hooks — Stages & Usage
      • nvalchemi.dynamics.hooks.LoggingHook
      • nvalchemi.dynamics.hooks.SnapshotHook
      • nvalchemi.dynamics.hooks.ConvergedSnapshotHook
      • nvalchemi.dynamics.hooks.EnergyDriftMonitorHook
      • nvalchemi.dynamics.hooks.NaNDetectorHook
      • nvalchemi.dynamics.hooks.MaxForceClampHook
      • nvalchemi.dynamics.hooks.FreezeAtomsHook
    • Convergence Criteria
    • FusedStage — Single-GPU Orchestration
    • DistributedPipeline — Multi-GPU Workflows
    • Buffers & Data Flow
      • nvalchemi.dynamics.base.BufferConfig
    • Implementing Custom Dynamics
    • API Reference
      • nvalchemi.dynamics.BaseDynamics
      • nvalchemi.dynamics.DemoDynamics
      • nvalchemi.dynamics.FusedStage
      • nvalchemi.dynamics.DistributedPipeline
      • nvalchemi.dynamics.DynamicsStage
      • nvalchemi.dynamics.ConvergenceHook
      • nvalchemi.dynamics.DataSink
      • nvalchemi.dynamics.GPUBuffer
      • nvalchemi.dynamics.HostMemory
      • nvalchemi.dynamics.ZarrData
      • nvalchemi.dynamics.SizeAwareSampler
    • Integrator Algorithms
  • Models module (BaseModelMixin, ModelConfig, wrappers)
    • nvalchemi.models.base.ModelConfig
    • nvalchemi.models.base.NeighborConfig
    • nvalchemi.models.base.BaseModelMixin
    • nvalchemi.models.demo.DemoModel
    • nvalchemi.models.demo.DemoModelWrapper
    • nvalchemi.models.mace.MACEWrapper
    • nvalchemi.models.aimnet2.AIMNet2Wrapper
    • nvalchemi.models.uma.UMAWrapper
    • nvalchemi.models.lj.LennardJonesModelWrapper
    • nvalchemi.models.dftd3.DFTD3ModelWrapper
    • nvalchemi.models.ewald.EwaldModelWrapper
    • nvalchemi.models.pme.PMEModelWrapper
    • nvalchemi.models.pipeline.PipelineModelWrapper
    • nvalchemi.models.pipeline.PipelineStep
    • nvalchemi.models.pipeline.PipelineGroup
  • Training module
    • Training checkpoints
      • nvalchemi.training.TrainingStrategy.save_checkpoint
      • nvalchemi.training.TrainingStrategy.restore_checkpoint
      • nvalchemi.training.TrainingStrategy.load_checkpoint
      • nvalchemi.training.save_checkpoint
      • nvalchemi.training.load_checkpoint
      • nvalchemi.training.hooks.CheckpointHook
    • Training strategy API
      • nvalchemi.training.TrainingStrategy
      • nvalchemi.training.default_training_fn
      • nvalchemi.training.OptimizerConfig
      • nvalchemi.training.setup_optimizers
      • nvalchemi.training.zero_gradients
      • nvalchemi.training.step_optimizers
      • nvalchemi.training.step_lr_schedulers
      • nvalchemi.training.BaseSpec
      • nvalchemi.training.create_model_spec
      • nvalchemi.training.create_model_spec_from_json
      • nvalchemi.training.register_type_serializer
      • nvalchemi.training.CheckpointManifest
      • nvalchemi.training.save_checkpoint
      • nvalchemi.training.load_checkpoint
    • Fine-tuning API
      • nvalchemi.training.FineTuningStrategy
      • nvalchemi.training.FineTuningStrategy.from_pretrained_checkpoint
      • nvalchemi.training.FineTuningStrategy.load_checkpoint
      • nvalchemi.training.hooks.ModulePatchHook
      • nvalchemi.training.hooks.TrainableParameterHook
    • Training update hooks
      • nvalchemi.training.hooks.DDPHook
      • nvalchemi.training.hooks.MixedPrecisionHook
      • nvalchemi.training.hooks.TrainingUpdateHook
      • nvalchemi.training.hooks.TrainingUpdateOrchestrator
      • nvalchemi.training.hooks.EMAHook
      • nvalchemi.training.hooks.CheckpointHook
    • Losses — Training Terms
      • nvalchemi.training.BaseLossFunction
      • nvalchemi.training.ReductionContext
      • nvalchemi.training.ComposedLossFunction
      • nvalchemi.training.ComposedLossOutput
      • nvalchemi.training.LossWeightSchedule
      • nvalchemi.training.EnergyMSELoss
      • nvalchemi.training.EnergyMAELoss
      • nvalchemi.training.EnergyHuberLoss
      • nvalchemi.training.ForceMSELoss
      • nvalchemi.training.ForceHuberLoss
      • nvalchemi.training.ForceL2NormLoss
      • nvalchemi.training.StressMSELoss
      • nvalchemi.training.StressHuberLoss
      • nvalchemi.training.ConstantWeight
      • nvalchemi.training.LinearWeight
      • nvalchemi.training.CosineWeight
      • nvalchemi.training.PiecewiseWeight
      • nvalchemi.training.losses.reductions.per_graph_sum
      • nvalchemi.training.losses.reductions.per_graph_mean
      • nvalchemi.training.losses.reductions.frobenius_mse
    • Validation
      • nvalchemi.training.ValidationConfig
      • nvalchemi.training.ValidationLoop
      • nvalchemi.training.BatchValidationCallback
  • Distributed (spatial domain decomposition)
    • nvalchemi.distributed.DomainParallel
    • nvalchemi.distributed.DomainConfig
    • nvalchemi.distributed.HookScope
    • nvalchemi.distributed.DistributedModel
    • nvalchemi.distributed.DistributedPipelineModel
    • nvalchemi.distributed.ShardedBatch
    • nvalchemi.distributed.SpatialPartitioner
    • nvalchemi.distributed.config.StrategyKind
    • nvalchemi.distributed.MLIPSpec
    • nvalchemi.distributed.DistributionSpec
    • nvalchemi.distributed.CompilePolicy
    • nvalchemi.distributed.ForceStrategy
    • nvalchemi.distributed.spec.SPEC_MPNN_HALO
    • nvalchemi.distributed.spec.SPEC_LJ_HALO
    • nvalchemi.distributed.spec.SPEC_UMA_HALO
    • nvalchemi.distributed.spec.SPEC_EWALD_HALO
    • nvalchemi.distributed.spec.SPEC_PME_HALO
    • nvalchemi.distributed.spec.SPEC_DFTD3_HALO
    • nvalchemi.distributed.spec.SPEC_MPNN_GP
    • nvalchemi.distributed.OpAdapter
    • nvalchemi.distributed.MethodAdapter
    • nvalchemi.distributed.FunctionAdapter
    • nvalchemi.distributed.PythonAdapter
    • nvalchemi.distributed.JitAdapter
    • nvalchemi.distributed.AdapterRegistry
    • nvalchemi.distributed.AdapterStatus
    • nvalchemi.distributed.OutputSpec
    • nvalchemi.distributed.OutputKind
    • nvalchemi.distributed.Reduce
    • nvalchemi.distributed.trace_and_validate
    • nvalchemi.distributed.distributed_method
    • nvalchemi.distributed.refresh_neighbors
    • nvalchemi.distributed.neighbor_refresh_adapters
    • nvalchemi.distributed.scatter_to_owners
    • nvalchemi.distributed.system_sum
    • nvalchemi.distributed.to_local
    • nvalchemi.distributed.localize
    • nvalchemi.distributed.current_dd_context
    • nvalchemi.distributed.autograd_target
    • nvalchemi.distributed.Scope
    • nvalchemi.distributed.GraphPadder
    • nvalchemi.distributed.COOPadder
    • nvalchemi.distributed.DensePadder
    • nvalchemi.distributed.DenseBatchPadder
    • nvalchemi.distributed.resolve_cap
    • nvalchemi.distributed.ParticleHaloConfig
    • nvalchemi.distributed.reshard_by_destination
  • Distributed runtime utilities
    • nvalchemi.distributed.DistributedManager
    • nvalchemi.distributed.PhysicsNeMoUninitializedDistributedManagerWarning
    • nvalchemi.distributed.resolve_world_size
    • nvalchemi.distributed.resolve_global_rank
    • nvalchemi.distributed.collective_device
  • Typing module (type aliases, enums, protocols)
  • API Reference
  • Training module

Training module#

  • Training checkpoints
    • Manual save and restart
    • Training functions
    • Restartable hook state
    • Periodic checkpoint hook
    • Model reconstruction specs
    • Serialization scope
    • MACE checkpoints and cuEquivariance
    • Distributed training
    • Lower-level loader
    • API reference
  • Training strategy API
    • Strategies
    • Optimizer helpers
    • Serialization and checkpoints
  • Fine-tuning API
    • Strategy
    • Hooks
  • Training update hooks
    • TrainingStage
    • Distributed data parallel
    • PyTorch profiler traces
    • Mixed precision
    • Autocast scope
    • Gradient accumulation
    • Validation
    • Stage constraints
    • Composition rules
    • Checkpointing
    • EMA model averaging
    • Restartable update hooks
    • API reference
  • Losses — Training Terms
    • Dtype alignment
    • Leaf and composition
    • Concrete losses
    • Weight schedules
    • Reduction helpers
  • Validation
    • Training vs validation
    • ValidationConfig
    • Standalone validation
    • API reference

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