#01Jul 30, 2026
cs.CL
AskChem: Claim-Centered Infrastructure for Chemistry Literature Synthesis
Bing Yan, Gregory Wolfe, Stefano Martiniani and 1 more
Chemistry literature synthesis often requires assembling specific findings scattered across many publications, yet existing literature-search systems primarily return ranked document lists. As a result, scientists and AI agents need to locate relevant information, verify their provenance, and assemble cross-paper answers manually. We present AskChem, a claim-centered infrastructure for cross-paper chemistry search. AskChem changes the unit of retrieval from the paper to the provenance-carrying claim: each paper is converted into atomic, typed claims, each grounded by a source DOI and a verbatim quote or an explicit evidence locator. Over this shared claim store, AskChem exposes complementary structures for search and synthesis: a stabilized faceted taxonomy for hierarchical retrieval and browsing, an evidence graph linking claims through relations, and an exploratory living taxonomy that situates indexed papers under scientific principles. AskChem currently indexes 2.4M claims from 147K papers and provides a web interface, as well as REST, SDK, and MCP access for AI agents. On AskChem-Bench, grounding a GPT-5.5 reader in AskChem yields 100% resolvable DOIs, compared with 88.3% without retrieval, and the highest citation density among five tested systems. AskChem is live at https://askchem.org.
#02Jul 30, 2026
stat.ML
Doubly Robust Functional Representation Learning for Longitudinal Causal Inference with Irregular Histories
Mengfei Ran, Yifeng Shen, Ruijie Guan
Longitudinal causal studies often record histories as irregular functional fragments: laboratory values, physiologic signals, sensor streams, and image-derived summaries measured at unequal and informative times. Standard doubly robust estimators usually require scalar summaries, whereas sequence learners optimize prediction losses that need not stabilize the efficient influence function. We propose Doubly Robust Functional Representation Learning (DR-FRL), a cross-fitted workflow that turns irregular histories into estimand-targeted states for observed-history regimes. Functional and temporal encoders map point clouds and prior histories into states; nuisance heads estimate outcome, treatment, and censoring functions; and EIF-targeted validation, calibration, overlap, tail, and ablation diagnostics assess whether the state supports the estimating equation. If the selected state preserves the nuisance information needed by the EIF, representation error enters the same second-order product remainder as ordinary nuisance error, and the mean estimator is asymptotically linear under explicit rate, overlap, calibration, and stability conditions. Catoni aggregation is treated separately as a bounded-influence point estimator, not a replacement for Wald inference. Simulations show gains when functional confounding is high-dimensional, measurement is informative, support is weak, or pseudo-outcomes are heavy-tailed. A VitalDB audit shows that DR-FRL can use irregular laboratory point clouds and deliver a useful negative finding: for this ICU-disposition endpoint, scalar laboratory summaries already carry much endpoint-relevant information.
#03Jul 30, 2026
cs.LG
APO: Unsupervised Atomic Policy Optimization for 3D Structure Prediction of Atomic Systems
Shentong Mo, Yatao Bian
Predicting the 3D structures of atomic systems is fundamental to advancing material science and drug discovery. While flow-matching models (, FlowDPO) have recently shown promise in this domain, their performance relies heavily on alignment with ground-truth coordinates via supervised preference learning. However, obtaining experimental labels for novel crystal phases or de novo proteins is prohibitively expensive, creating a bottleneck for structural modeling in data-scarce regimes. In this work, we propose (Atomic Policy Optimization), a fully unsupervised alignment framework that eliminates the need for ground-truth reference structures. APO adapts group-relative policy optimization to 3D atomic environments, utilizing a novel dual-reward mechanism: (i) a that reinforces the policy's dominant latent structural modes through eigen-decomposition of sample similarities, and (ii) a that enforces thermodynamic stability. Our framework enables the model to ``self-correct'' by identifying physically plausible configurations within sampled groups. Extensive benchmarks on crystal and antibody structure prediction demonstrate that APO consistently outperforms fully supervised baselines, achieving a new state-of-the-art in match rates and structural fidelity. Furthermore, we show that APO effectively straightens probability paths, significantly improving inference efficiency. Our results suggest that intrinsic physical consistency can serve as a superior guide for alignment compared to noisy, supervised coordinate matching.
#04Jul 30, 2026
cs.CV
MixFrag: Fragility-Guided Mixed-Precision Post-Training Quantization for Vision Transformers
Md. Mehrab Hossain Opi, Robiul Islam Ryad, Md. Umar Faruk
Post-training quantization (PTQ) has emerged as an effective solution for deploying Vision Transformers (ViTs) on resource-constrained devices. However, existing PTQ methods typically employ uniform bit-widths across transformer components, overlooking their heterogeneous sensitivity to quantization and leading to inefficient precision allocation. In this paper, we propose {MixFrag, a fragility-guided mixed-precision PTQ framework for Vision Transformers. MixFrag first estimates component-level quantization fragility by measuring the Kullback--Leibler (KL) divergence between full-precision and isolated quantized output distributions using a small calibration set. It then formulates bit allocation as a Multiple-Choice Knapsack Problem (MCKP), enabling adaptive layer-wise precision assignment under a target bit budget. Extensive experiments on ImageNet-1K across multiple Vision Transformer architectures demonstrate that MixFrag achieves competitive classification performance under practical mixed-precision settings. Furthermore, evaluations on COCO object detection and instance segmentation show that MixFrag achieves state-of-the-art performance among existing mixed-precision PTQ methods, improving the previous best method by up to 9.6 AP under the challenging MP3/MP3 setting. Additional analyses validate the proposed fragility metric and demonstrate its strong correlation with the learned bit allocation. These results establish MixFrag as an effective framework for mixed-precision post-training quantization of Vision Transformers.
#05Jul 30, 2026
cs.CV
ROAD: Reciprocal-Objective Alignment of Discriminative Semantics for 3D Shape Generation
Xiao Luo, Mingyang Du, Xin Zhou and 5 more
High-fidelity 3D generation predominantly relies on scaling model capacity and data, which incurs prohibitive computational costs. This paradigm typically requires learning geometry from scratch and overlooks the rich semantic and structural priors already encapsulated in discriminative 3D foundation models. We contend that leveraging the profound understanding of the 3D world possessed by these discriminative models can significantly reduce generative cost. To this end, we propose ROAD, a framework that reduces the training cost of 3D generation by transferring these rich discriminative priors into diffusion transformers. To address the inherent semantic-structural heterogeneity between generative and discriminative latents, we introduce a reciprocal-objective alignment strategy. This method synergizes Holistic Semantic Condensing to enforce global semantic coherence and Structural Optimal Alignment, which is formulated as a bipartite matching problem to rigorously align microscopic geometric details between disparate latent spaces. The 3D foundation model is only used for training-time supervision of alignment and is not used at inference, incurring no additional inference cost. Compared with the industrial baseline Step1X-3D, the proposed ROAD achieves highly competitive generation performance with only 1.5% of the training data and significantly reduces training costs, effectively reducing the computational overhead of high-fidelity 3D generation. Code is available at https://github.com/H-EmbodVis/ROAD.