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Oct 23

Unified Pitch Graphs for Diagnosing Pitching Strategy

Pitching strategy in baseball is expressed through both physical execution and the ordered context in which pitches are used, yet common representations collapse pitches into discrete types or aggregate statistics. We present Unified Pitch Graphs (UPG), a hierarchical graph representation for retrospective analysis of sequential spatiotemporal events. UPG preserves each pitch as an exact event with reconstructed three-dimensional trajectory and context, connects consecutive pitches through directed sequence edges, and organizes the same events across semantic and temporal resolutions. A support-adaptive mechanism backs off from fine, long sequences when repeated evidence is insufficient, while retaining exact event lineage. We evaluate UPG on 3.94 million MLB Statcast pitches from 2021 to 2026. Nominally identical pitch sequences exhibit distinct physical executions, and ordered structure becomes increasingly evident in longer context-conditioned paths. Support-adaptive backoff increases held-out path coverage from 18.9\% to 94.9\% while improving execution reconstruction from R^2=0.495 to 0.685. UPG also reliably localizes controlled execution changes that discrete pitch-mix and sequence representations cannot detect. These results demonstrate that UPG provides a traceable, multi-scale representation for identifying recurring strategy patterns without conflating retrospective associations with causal or future-performance claims.

  • 2 authors
·
Sep 2

Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

  • 3 authors
·
Dec 15, 2022

Why Can't Transformers Learn Multiplication? Reverse-Engineering Reveals Long-Range Dependency Pitfalls

Language models are increasingly capable, yet still fail at a seemingly simple task of multi-digit multiplication. In this work, we study why, by reverse-engineering a model that successfully learns multiplication via implicit chain-of-thought, and report three findings: (1) Evidence of long-range structure: Logit attributions and linear probes indicate that the model encodes the necessary long-range dependencies for multi-digit multiplication. (2) Mechanism: the model encodes long-range dependencies using attention to construct a directed acyclic graph to ``cache'' and ``retrieve'' pairwise partial products. (3) Geometry: the model implements partial products in attention heads by forming Minkowski sums between pairs of digits, and digits are represented using a Fourier basis, both of which are intuitive and efficient representations that the standard fine-tuning model lacks. With these insights, we revisit the learning dynamics of standard fine-tuning and find that the model converges to a local optimum that lacks the required long-range dependencies. We further validate this understanding by introducing an auxiliary loss that predicts the ``running sum'' via a linear regression probe, which provides an inductive bias that enables the model to successfully learn multi-digit multiplication. In summary, by reverse-engineering the mechanisms of an implicit chain-of-thought model we uncover a pitfall for learning long-range dependencies in Transformers and provide an example of how the correct inductive bias can address this issue.

  • 8 authors
·
Sep 30, 2025 3

AMLworld-Compact: Importance-Weighted Downsampling for Cost-Effective LLM Evaluation and Error Diagnosis

Evaluating large language models (LLMs) on AMLworld's smallest test splits is costly because each of over a million targets requires a separate graph prompt. Sampling reduces this cost, but small balanced subsets change unweighted precision and F1. We introduce AMLworld-Compact, an evaluation set that retains every illicit test transaction and samples benign transactions from supervised-score strata. Its HT-Coreset protocol reduces evaluation targets by 271x and 611x on HI-Small and LI-Small. Horvitz-Thompson weights give unbiased full-test confusion-count estimates for fixed predictions; recall is exact, while precision and F1 are ratio estimates. In a held-out study using Graph Feature Preprocessor (GFP) features, one boosted-tree family defines strata for evaluating the other over 500 draws per configuration. At the released sizes, F1 RMSE is 0.00-2.58 percentage points versus 4.44-7.41 for uniform sampling with HT weights; conservative intervals remain broad. Under the evaluated graph prompts, seven open-weight LLMs have weighted precision near the predict-all-illicit baseline. In an outcome-stratified audit of 1,000 HI-Small few-shot outputs from one run per model, lexical checks pass for 84.5% of correct and 56.2% of incorrect binary verdicts, so these markers do not establish correctness. We release the evaluation sets, construction code, and audit tools at https://huggingface.co/datasets/typhoon-ai/AMLworldCompactEval and https://github.com/nat-nischw/AMLworld-Compact.

typhoon-ai Typhoon
·
Oct 8 2

ProtoPathway: Biologically Structured Prototype-Pathway Fusion for Multimodal Cancer Survival Prediction

We introduce ProtoPathway, an interpretable-by-design multimodal framework for cancer survival prediction that unifies whole slide imaging and transcriptomics through encoders producing biologically grounded representations on both sides of the fusion. On the histopathology side, K learnable morphological prototypes, trained end-to-end with the survival objective, serve as the slide representation itself: patches flow into prototype tokens via soft assignment, compressing variable-length patch sets into fixed task-adaptive tokens. On the genomic side, a bipartite graph neural network encodes gene expression within the Reactome pathway hierarchy, producing pathway embeddings that reflect both constituent genes and their broader biological context through bidirectional message passing over a shared gene--pathway graph. Cross-modal attention then operates over a compact prototype times pathway matrix in which prototypes query pathways, modeling the biological direction in which molecular programs give rise to tissue morphology. Because both axes carry stable task-learned identity, the attention matrix is itself an interpretability output, yielding native inference-time attribution across the full biological hierarchy, from genes through pathways and prototypes to spatial tissue maps. We evaluate on five TCGA cancer cohorts, demonstrating competitive or superior survival prediction with substantially improved biological interpretability and reduced computational cost, with interpretability claims validated through fold-stratified rank-based population-level analysis. Our source code, model weights, and Reactome pathways, together with a unified codebase reimplementing all multimodal survival baselines under identical preprocessing and evaluation, are available at: https://github.com/AmayaGS/ProtoPathway.

  • 5 authors
·
May 19