technocracy

Lead optimization in drug discovery requires improving therapeutic properties while ensuring that proposed molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing synthesizability, or rely on expensive enumeration over large reaction networks, while direct application of Large Language Models (LLMs) frequently produces chemically invalid structures. We introduce MolReAct, a framework that formulates lead optimization as a Markov Decision Process over a synthesis-constrained action space defined by validated reaction templates. A tool-augmented LLM […]

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arXiv:2601.01055v1 Announce Type: new Abstract: This paper develops the algorithmic and dynamical foundations of recursive ensemble learning driven by Fibonacci-type update flows. In contrast with classical boosting Freund and Schapire (1997); Friedman (2001), where the ensemble evolves through first-order additive updates, we study second-order recursive architectures in which each predictor depends on its two immediate predecessors. These Fibonacci flows induce a learning dynamic with memory, allowing ensembles to integrate past structure while adapting to new residual information. We […]

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arXiv:2406.05014v4 Announce Type: replace Abstract: The goal of Root Cause Analysis (RCA) is to explain why an anomaly occurred by identifying where the fault originated. Several recent works model the anomalous event as resulting from a change in the causal mechanism at the root cause, i.e., as a soft intervention. RCA is then the task of identifying which causal mechanism changed. In real-world applications, one often has either few or only a single sample from the post-intervention distribution: […]

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arXiv:2602.02579v1 Announce Type: new Abstract: The prefill stage of long-context Retrieval-Augmented Generation (RAG) is severely bottlenecked by computational overhead. To mitigate this, recent methods assemble pre-calculated KV caches of retrieved RAG documents (by a user query) and reprocess selected tokens to recover cross-attention between these pre-calculated KV caches. However, we identify a fundamental “crowding-out effect” in current token selection criteria: globally salient but user-query-irrelevant tokens saturate the limited recomputation budget, displacing the tokens truly essential for answering the […]

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arXiv:2601.14631v1 Announce Type: new Abstract: This paper presents a semi-supervised learning framework for Gaussian mixture modelling under a Missing at Random (MAR) mechanism. The method explicitly parameterizes the missingness mechanism by modelling the probability of missingness as a function of classification uncertainty. To quantify classification uncertainty, we introduce margin confidence and incorporate the Aranda Ordaz (AO) link function to flexibly capture the asymmetric relationships between uncertainty and missing probability. Based on this formulation, we develop an efficient Expectation […]

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arXiv:2602.00918v1 Announce Type: new Abstract: Early Classification of Time Series (ECTS) addresses decision-making problems in which predictions must be made as early as possible while maintaining high accuracy. Most existing ECTS methods assume that the time-dependent decision costs governing the learning objective are known, fixed, and correctly specified. In practice, however, these costs are often uncertain and may change over time, leading to mismatches between training-time and deployment-time objectives. In this paper, we study ECTS under two practically […]

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Every day, media use is growing at an unimaginable rate and generating huge amounts of data. Facebook generates nearly 5 petabytes of data per day; Netflix, around 2 petabytes per week; and Google, about 20 petabytes every day. Business decisions depend on analytics, and analytics requires processed data every single day. So how do we process all this data? Traditional ETL tools can’t keep up when data volumes reach terabytes—and they’re too slow. That’s why the data world […]

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arXiv:2603.06142v1 Announce Type: cross Abstract: Predictive coding graphs (PCGs) are a recently introduced generalization to predictive coding networks, a neuroscience-inspired probabilistic latent variable model. Here, we prove how PCGs define a mathematical superset of feedforward artificial neural networks (multilayer perceptrons). This positions PCNs more strongly within contemporary machine learning (ML), and reinforces earlier proposals to study the use of non-hierarchical neural networks for ML tasks, and more generally the notion of topology in neural networks.

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