nvalchemi-loss-api

nvalchemi Loss API

Overview

Loss functions are torch.nn.Module subclasses rooted at BaseLossFunction. Each leaf consumes (pred, target, **kwargs) and returns a scalar. ComposedLossFunction routes keyed prediction/target mappings to leaves, applies per-component weights (float or LossWeightSchedule), and returns a ComposedLossOutput TypedDict.

from nvalchemi.training import (
    BaseLossFunction,
    ComposedLossFunction,
    ReductionContext,
    EnergyMSELoss,
    EnergyMAELoss,
    ForceMSELoss,
    ForceL2NormLoss,
    StressMSELoss,
)

Built-in losses

Choose losses by the training signal you want:

• EnergyMSELoss: default for smooth energy regression when larger errors should dominate early training; combine with per_atom=True when system sizes vary.
• EnergyMAELoss: more robust to outlier energies and often useful for reporting or late-stage fitting when median absolute accuracy matters.
• EnergyHuberLoss: compromise between MSE and MAE; use when energy labels have occasional noisy outliers but small residuals should remain smooth.
• ForceMSELoss: default force objective; component-wise squared residuals give strong gradients for geometry-sensitive fitting.
• ForceL2NormLoss: use when vector direction/magnitude per atom is the desired error signal rather than independent xyz components.
• ForceHuberLoss: robust force fitting when some force labels are noisy or contain rare large residuals.
• StressMSELoss / StressHuberLoss: add only when stress labels are reliable and the model is configured to produce stresses.

Composition sugar:

loss_fn = 1.0 * EnergyMSELoss() + 10.0 * ForceMSELoss() + 0.1 * StressMSELoss()
out = loss_fn(predictions, targets, step=step, epoch=epoch, batch=batch)
out["total_loss"].backward()

Graph metadata: losses that need graph structure (per_atom=True, normalize_by_atom_count=True, or padded layouts) accept batch= (pulls batch_idx, num_graphs, num_nodes_per_graph automatically) or explicit kwargs.

Template-method pattern

BaseLossFunction.forward orchestrates five hooks:

forward(pred, target, **kwargs)
  1. validate(pred, target)                         # shape checks
  2. pred, target, ctx = normalize(pred, target, **kwargs)  # pre-processing
  3. valid = mask(pred, target, ctx, **kwargs)       # boolean validity mask
  4. residual = compute_residual(pred, target, valid) # ABSTRACT — must override
  5. scalar = reduce(residual, valid, ctx, **kwargs)  # collapse to scalar

Minimum implementation: override compute_residual only. Defaults handle shape validation, all-True masking, and validity-weighted mean reduction.

Writing a custom loss

Minimal: compute_residual only

class HuberEnergyLoss(BaseLossFunction):
    def __init__(self, *, target_key="energy", prediction_key="predicted_energy", delta=1.0):
        super().__init__()
        self.target_key = target_key
        self.prediction_key = prediction_key
        self.delta = delta

    def compute_residual(self, pred, target, valid):
        residual = torch.where(valid, pred - target, torch.zeros_like(pred))
        abs_r = residual.abs()
        return torch.where(
            abs_r < self.delta,
            0.5 * residual.pow(2),
            self.delta * (abs_r - 0.5 * self.delta),
        )

Per-atom normalization (normalize override)

Override normalize to divide by atom counts and pass weights via ReductionContext["weights"]. The base reduce picks up weights automatically.

class PerAtomEnergyMSE(BaseLossFunction):
    target_key = "energy"
    prediction_key = "predicted_energy"

    def normalize(self, pred, target, **kwargs):
        ctx = ReductionContext()
        counts = kwargs["num_nodes_per_graph"].to(dtype=pred.dtype).unsqueeze(-1).clamp_min(1.0)
        ctx["weights"] = counts  # base reduce uses this for atom-count-weighted mean
        return pred / counts, target / counts, ctx

    def compute_residual(self, pred, target, valid):
        residual = torch.where(valid, pred - target, torch.zeros_like(pred))
        return residual.pow(2)

Custom masking (mask override)

Override mask to exclude non-finite targets, padding, or other invalid entries. Return a boolean tensor broadcast-compatible with pred/target.

def mask(self, pred, target, ctx, **kwargs):
    if self.ignore_nonfinite:
        return torch.isfinite(target)
    return torch.ones_like(target, dtype=torch.bool)

For padded force layouts (B, V_max, 3), combine a node mask with nonfinite check:

def mask(self, pred, target, ctx, **kwargs):
    num_nodes_per_graph = kwargs.get("num_nodes_per_graph")
    node_mask = _padded_node_mask(num_nodes_per_graph, pred, pred.shape[1])
    valid = node_mask.unsqueeze(-1).expand_as(pred)
    if self.ignore_nonfinite:
        valid = valid & torch.isfinite(target)
    return valid

The valid tensor flows into compute_residual as the third argument. Zero invalid entries with torch.where(valid, ..., torch.zeros_like(...)).

Custom reduction (reduce override)

Override reduce for graph-balanced or other non-mean reductions. Populate self.per_sample_loss with a detached (B,) tensor for diagnostics.

from nvalchemi.training.losses.reductions import per_graph_sum

def reduce(self, residual, valid, ctx, **kwargs):
    batch_idx = kwargs["batch_idx"]
    num_graphs = kwargs["num_graphs"]
    valid_f = valid.to(dtype=residual.dtype)
    # Per-atom SE summed over xyz, then per-graph mean, then mean over graphs
    per_atom_se = residual.sum(dim=-1)
    per_atom_valid = valid_f.sum(dim=-1)
    per_graph_num = per_graph_sum(per_atom_se, batch_idx, num_graphs)
    per_graph_den = per_graph_sum(per_atom_valid, batch_idx, num_graphs)
    per_sample = per_graph_num / per_graph_den.clamp_min(1.0)
    self.per_sample_loss = per_sample.detach()
    return per_sample.mean()

Layout dispatch with plum (dense vs padded forces)

ForceMSELoss and ForceL2NormLoss use plum-dispatch to handle both dense (V, 3) and padded (B, V_max, 3) layouts without if/else on ndim. Their mask and reduce hooks delegate to @overload/@dispatch helper methods — one overload per layout. See these implementations in nvalchemi/training/losses/terms.py as the reference pattern for multi-layout losses.

from plum import dispatch, overload

@overload
def _my_helper(self, pred: Forces, target: Forces, ...):
    """Dense (V, 3) path."""
    ...

@overload
def _my_helper(self, pred: _PaddedForces, target: _PaddedForces, ...):
    """Padded (B, V_max, 3) path."""
    ...

@dispatch
def _my_helper(self, pred, target, ...):
    pass  # plum routes to matching overload at runtime

Conventions

1. Define target_key and prediction_key on any loss that participates in ComposedLossFunction — these route tensors from the prediction/target mappings.
2. Accept **kwargs in hooks that receive them — ComposedLossFunction forwards metadata kwargs to every component.
3. compute_residual must zero invalid entries using the valid mask argument — the base reduce handles weighting but not masking.
4. ReductionContext is a dict subclass (not TypedDict) for torch.compile compatibility. Conventional key: "weights" for atom-count weights consumed by the base reduce.

Key files