Breiman and Cutler's original Random Forest was designed as a unified ML engine -- not merely an ensemble predictor. Their implementation included classification, regression, unsupervised learning, proximity-based similarity, outlier detection, missing value imputation, and visualization -- capabilities that modern libraries like scikit-learn never implemented. RFX-Fuse (Random Forests X [X=compression] -- Forest Unified Learning and Similarity Engine) delivers Breiman and Cutler's complete vision with native GPU/CPU support. Modern ML pipelines require 5+ separate tools -- XGBoost for prediction, FAISS for similarity, SHAP for explanations, Isolation Forest for outliers, custom code for importance. RFX-Fuse provides a 1 to 2 model object alternative -- a single set of trees grown once. Novel Contributions: (1) Proximity Importance -- native explainable similarity: proximity measures that samples are similar; proximity importance explains why. (2) Dataset-specific imputation validation for general tabular data -- ranking imputation methods by how real the imputed data looks, without ground truth labels.

Neural Information Processing Systems http://nips.cc/

In this paper we are concerned with investigating theperformance ofNN-based methods foranomaly detection. We firstshowthrough extensivesimulations thatNNmethods compare favorably to some of the other state-of-the-art algorithms for anomaly detection based on a setofbenchmark syntheticdatasets.

The OVA-classifier outputs the confidence score of a sample being an inlier, providing a threshold to detect outliers.

The accuracy of machine learning interatomic potentials suffers from reference data that contains numerical noise. Often originating from unconverged or inconsistent electronic-structure calculations, this noise is challenging to identify. Existing mitigation strategies such as manual filtering or iterative refinement of outliers, require either substantial expert effort or multiple expensive retraining cycles, making them difficult to scale to large datasets. Here, we introduce an on-the-fly outlier detection scheme that automatically down-weights noisy samples, without requiring additional reference calculations. By tracking the loss distribution via an exponential moving average, this unsupervised method identifies outliers throughout a single training run. We show that this approach prevents overfitting and matches the performance of iterative refinement baselines with significantly reduced overhead. The method's effectiveness is demonstrated by recovering accurate physical observables for liquid water from unconverged reference data, including diffusion coefficients. Furthermore, we validate its scalability by training a foundation model for organic chemistry on the SPICE dataset, where it reduces energy errors by a factor of three. This framework provides a simple, automated solution for training robust models on imperfect datasets across dataset sizes.

The recent, counter-intuitive discovery that deep generative models (DGMs) can frequently assign a higher likelihood to outliers has implications for both outlier detection applications as well as our overall understanding of generative modeling. In this work, we present a possible explanation for this phenomenon, starting from the observation that a model's typical set and high-density region may not conincide. From this vantage point we propose a novel outlier test, the empirical success of which suggests that the failure of existing likelihood-based outlier tests does not necessarily imply that the corresponding generative model is uncalibrated. We also conduct additional experiments to help disentangle the impact of low-level texture versus high-level semantics in differentiating outliers. In aggregate, these results suggest that modifications to the standard evaluation practices and benchmarks commonly applied in the literature are needed.