Atoms

Atomic layer deposition (ALD) and atomic layer etching (ALE) are reported heterogeneously across experimental and simulation literature in materials science, hindering comparison and machine-actionable reuse. We present four domain-expert-reviewed JSON Schemas for ALD and ALE experimental and simulation processes. Curated with schema-miner and grounded in QUDT using schema-miner pro, the schemas structure materials, process conditions, configurations , and measured or predicted results. We compare their scope, structure, and semantic grounding, and demonstrate their use for schema-guided literature extraction and publication of structured records through ORKG templates.

The Atom Learning Model (ALM) tokenises a school curriculum. 757 pages of GCSE and Further Mathematics material were read by machine into 1,934 atoms, each one thing a learner can do in a single step, ordered by 4,616 machine-written prerequisite links. Both sides of a lesson are then expressed in that one structure: a question is a set of atoms plus everything beneath them, a child's ability is a score between 0 and 1 on every atom of the same graph, and whether a question suits a child is arithmetic over one index, with no difficulty parameter fitted for either side. Nobody wrote an atom, a link or a question. Reading the 757 pages cost £55, building the whole structure cost between £615 and £1,230, and against it the system composed 6,648 questions for 373 children in two English secondary schools over seven weeks, at 26p per composed question. Four measurements went against expectation. The cost is in the links, not the pages. The composer's own difficulty label has a rank correlation of -0.0123 with measured facility, so a language model shown a question cannot say how hard it is. Children stop working when a mark takes seven seconds instead of three. And the deployment never served a question deeper than two prerequisite steps, which is exactly where the central premise becomes testable, leaving it unfalsified rather than confirmed.

Large language models often fail when answer options require combining atomic judgments under explicit logical operators, even when they judge the individual atoms correctly. We study compound options connected by AND, OR, and NEITHER/NOR, introducing a framework that decomposes each option into atomic answers and scores contrastive hypotheses about each one, so the model never sees a compound option. An operator-constrained integer linear program then composes the calibrated scores into a single prediction. We evaluate on LOGICAL-COMMONSENSEQA and introduce LOGICAL-SATA, a reading-comprehension benchmark derived from SATA-Bench. Our framework improves Macro-F1 from 48.3 to 77.0 on the human-validated LOGICAL-COMMONSENSEQA split and from 47.0 to 75.6 on LOGICAL-SATA, with the largest gains on NEITHER/NOR.

Universal approximation in reservoir computing is typically associated with a class of reservoirs. We show that universality can be associated with a single reservoir, considering a minimal setup of a single atom in front of a mirror. In its linear-transducer limit, our reservoir is a universal approximator of fading-memory maps under an operating class of checkable conditions, with a rate constant measured at the operating point. A given reservoir can reach arbitrary accuracy by changing measurement settings. The proof gives an explicit recipe: for a target accuracy, it specifies the required physical resources and resonator modes. Enlarging the number of accessible modes increases the matchable kernel span without reducing capability. Beyond the linear limit, the atom's saturation replaces high-order polynomial readouts, and the device operates on real-world tasks alongside classical baselines. Our results highlight an example of universality with a minimal quantum setup.

We revisit higher-arity atomic concept learning through the geometry of hypercubes and hyperplanes of ground instances. Our starting point is the observation that the ambient r-dimensional hypercube of ground atoms is not structurally uniform. Its logical complexity is organized by hyperplanes: every hyperplane other than the full diagonal collapses into finitely many elementary-equivalence classes, with a bound independent of the term depth, while the full diagonal is exceptional and its class count grows without bound. This asymmetry is not merely geometric. It reflects the reduction-theoretic structure of the concepts themselves. Building on a higher-dimensional framework developed in the author's earlier work, we reinterpret these results through canonical simple concepts, minimal orderings, and representative reductions. This yields a taxonomy of hyperplane behavior in higher dimensions and shows that complexity is localized rather than spread uniformly through the instance space. The paper includes a fully worked binary case, an explicit treatment of the ternary hypercube, and an unpacked account of the reduction machinery that drives the collapse. The three-dimensional case already exhibits the essential phenomenon of orthogonal families, partial diagonals, and the exceptional full diagonal. This geometric-logical perspective clarifies where complexity is concentrated in atomic concept learning and suggests a modern interpretation in terms of constrained hypothesis spaces and structured classification.

Real-world video arrives hazy, rainy, dark, or noisy, and a deployable restorer faces three demands at once: no degradation label, native 4K output, and stability in playback. Existing methods answer them separately and break on the joint problem, because per-frame degradation readings flip between frames, downsampled proxies erase the rain and noise they are meant to remove, and dense temporal alignment does not fit 4K memory. No paired benchmark even poses that problem, so we build one. UHV-4K-AIO renders physically modeled haze, rain, sensor noise, and low light over the same 100 clean 4K clips with shared depth and motion, and its construction exposes the split MoCRA is built on: haze and low light survive aggressive downsampling, while rain and noise exist only at native scale. Band-matched compositional conditioning follows, spending conditioning capacity, computation, and supervision in the band where each degradation lives. One dictionary of rank-1 atoms, recomposed sparsely per frame, conditions both a once-per-clip coarse branch and a shallow native-resolution refiner, in 3.6M parameters and with no optical flow. Trained once for all four tasks, MoCRA takes the best task-mean PSNR of eleven retrained image and video baselines, holds warping error at the level of the flow-based video models while never estimating motion, and restores native 4K in under half a second, against 1.7 seconds for the fastest baseline.

Mapping an atomic structure to a compact set of geometric descriptors is an essential step in any machine-learning application to atomic-scale modeling. A powerful and widely-used approach can be understood as a discretization of the histogram of pair distances, triangles, etc., that results in a hierarchy of symmetry-invariant atom-centered descriptors. Unfortunately, the lower rungs on this hierarchy (two, three, four-neighbor clusters) were found to be incomplete, with symmetry-unrelated pairs of structures having exactly the same descriptors. However, all the ``descriptor degeneracies'' reported so far are resolved by considering larger clusters of neighbors to build the descriptors. We report examples of 3D structures that are indistinguishable even if one considers clusters of up to seven neighbors, and to arbitrary order when considering a practical level of discretization of the descriptors, discovered with the assistance of large language models. The key ingredients in their construction can be traced to results that have been known for decades in different communities; the model was able to find the references and recognize their significance for the problem at hand. We believe this experiment exposes an extremely fruitful usage pattern for AI in science: translating results between different communities and application domains, accelerating the process by which serendipitous discoveries in a field become paradigm-shifting breakthroughs in another.

Electroencephalography (EEG) is widely used to diagnose neurological conditions, but its analysis usually relies on either predefined spectral features or deep neural networks. Predefined features carry a strong bias, since they fix in advance what counts as informative, while deep neural networks and foundation models are hard to interpret and need large amounts of data and compute. We present bag-of-waves, an interpretable framework that learns a small dictionary of recurring EEG waveform templates, called atoms, using shift-invariant k-means without labels. The continuous EEG is then turned into a sequence of atom tokens, whose counts feed a simple downstream classifier or clustering step. We extend this representation in two ways: we add atom-to-atom transitions, which we call n- grams, to capture temporal structure, and we move from single-channel atoms to regional and cross-channel spatial atoms for the multichannel case. We test the method on three complementary datasets, each probing a different aspect: single-channel mouse genotype clustering with only sixteen animals (the low-data and temporal case), resting-state dementia classification (the spatial case), and the TUEV benchmark, a six-way classification of clinical EEG events (a high-data comparison against strong deep and foundation baselines). Across all three datasets, bag-of-waves achieves performance competitive with state-of-the-art deep and foundation models. Yet, it operates with a fraction of the parameter count and provides full interpretability: because every atom corresponds to an inspectable waveform, the method explicitly recovers known clinical morphologies that a neurophysiologist can directly validate. Its main advantage is that it works in the low-data regime where heavier models are a poor fit.

Reinforcement learning with verifiable rewards is a powerful paradigm for eliciting reasoning in large language models, yet it suffers from severe reward sparsity on competition-level mathematics. A common remedy injects atomic knowledge points (KPs) - short natural-language hints distilled from gold solutions - into the prompt. Existing methods, however, either fix this selection once offline or merely scale the monolithic quantity of injected text, leaving untouched the most informative axis of choice: which subset of atomic KPs to inject, and when. We introduce AdaKP, an online selector that re-chooses each problem's KP subset over the course of RL training. At its core is an entropy proxy that scores a KP by the reduction in next-token entropy it induces - a single inexpensive forward pass, with a provable bound on its truncation bias - in place of expensive rollout-based estimation. Three lightweight mechanisms make this signal usable online: a momentum smoother that absorbs per-step noise, a retirement-and-revival manager that prunes weak KPs while preserving exploration, and an adaptive scheduler that front-loads re-evaluations into early training. AdaKP further contributes a pre-flight validation gate that certifies the proxy against a leave-one-out ground truth before any expensive run is launched, turning method-level risk into a falsifiable check. Realized as a fully additive fork of a standard DAPO+GRPO trainer with no optimizer changes, AdaKP improves over a strong static-selection baseline on all eight competition-mathematics benchmarks at negligible added cost, positioning online, validated KP-subset selection as a practical and as-yet under-explored axis for reasoning-oriented reinforcement learning.

Background: Evaluating automated Software Requirements Specification (SRS) generation is challenging because few datasets provide fine-grained traceability between source requirements, intermediate elicitation artifacts, and generated specifications. Aims: We aim to study whether legacy SRS documents can be transformed into traceable synthetic pre-SRS artifacts that support fine-grained evaluation of LLM-based SRS generation. Method: We conduct an empirical study using ReqGenX, a controlled pipeline that decomposes SRS sections into source-grounded atomic statements, routes atoms to standards-inspired artifact types through multi-LLM plurality voting, and generates artifacts using constrained prompts with iterative judge-guided refinement. We evaluate ReqGenX on seven PURE SRS documents using grounding, quality, information retention, and downstream reconstruction analyses. Results: ReqGenX produces faithful and usable atoms, with median AlignScore values typically between 0.96 and 0.99 and Prometheus scores ranging from 4.34 to 4.85. Generated artifacts remain strongly grounded in their source atoms, with AlignScore values typically between 0.80--0.94 and judge pass rates near 100%; stricter Prometheus evaluation yields pass rates from 54.8% to 97.1%. In a downstream SRS reconstruction case study, artifact-backed atoms remain recoverable from generated SRSs, with SBERT means between 0.69 and 0.75 and AlignScore medians between 0.76 and 0.84. Conclusions: Traceable synthetic pre-SRS artifacts can support more fine-grained evaluation of LLM-based SRS generation, while exposing tradeoffs among faithfulness, information retention, and artifact completeness.

Accurate prediction of crystal properties remains a key challenge in computational materials science. While graph neural networks (GNNs) such as CGCNN, MEGNet, ALIGNN, and SchNet have shown strong performance, they primarily represent crystals at the atomic level and implicitly learn local chemical environments through message passing. However, many material properties are governed by coordination polyhedra, the fundamental structural units formed by atoms and their neighboring atoms. To address this limitation, we propose the Coordination Polyhedron Graph Network (CPGN), a multi-scale GNN that jointly learns atomic, bond, and coordination-polyhedron representations. CPGN constructs three coupled graphs: an atom graph encoding elemental and bonding information, a line graph capturing angular interactions, and a coordination polyhedron graph describing Voronoi-derived local environments through corner-, edge-, and face-sharing relationships. Physically meaningful geometric descriptors are incorporated for each polyhedron, while an interleaved message-passing mechanism with bidirectional cross-attention enables effective information exchange across structural levels. Extensive evaluations on the Materials Project, JARVIS-DFT, and QM9 benchmark datasets demonstrate that CPGN outperforms existing state-of-the-art GNN models. It achieves a formation-energy MAE of 0.060 eV/atom and a band-gap MAE of 0.292 eV on the Materials Project, while providing competitive multi-property prediction on JARVIS-DFT and superior HOMO prediction on QM9. The results highlight that explicit modeling of coordination polyhedra improves crystal representation learning and enables accurate, physically interpretable prediction of material properties.

This paper proposes a theoretical framework for understanding intelligence as a process of atomic compression and compositional reuse. We argue that cognitive, biological, computational, and organizational systems achieve scalable intelligence by decomposing complex phenomena into reusable atomic units that can be recombined into higher-order structures. Drawing on evidence from cognitive science, information theory, evolutionary biology, software engineering, medicine, legal reasoning, education, music, and artificial intelligence, the paper develops the concept of atomic units as fundamental compression layers that support efficiency, transfer, interpretability, and evolvability. The central contribution is the Compression Calculus, a formal framework for comparing surface-level representations with atomic representations and for describing how compression gains compound across abstraction layers. We introduce the Compounding Cascade thesis, according to which each additional layer of abstraction multiplicatively increases representational efficiency rather than merely adding incremental savings. The paper further argues that contemporary AI systems often operate at suboptimal levels of representation, relying on token-level processing or document-level retrieval rather than stable, concept-level atomic structures. In this view, large language models are best understood not as complete knowledge architectures, but as dynamic fusion engines capable of navigating, sequencing, and recombining atomic units. The framework provides a foundation for designing self-evolving knowledge systems that can discover, refine, and compose new primitives over time. By reframing intelligence as compression through compositional abstraction, the paper offers a unifying perspective on expertise, knowledge representation, explainable AI, and the future architecture of adaptive intelligent systems.

Weighted empirical measures on compact manifolds arise in importance sampling, particle approximations, posterior summaries, quadrature, and representation learning. Standard weight-only summaries, such as ordinary effective sample size, ignore the geometry of the support. We introduce heat-kernel entropy profiles, a multiscale summary that diffuses weighted atoms by intrinsic heat flow and tracks nonuniformity across scales. For order-two Rényi entropy, the profile is computable from pairwise heat-kernel overlaps and yields a geometric effective sample size that discounts nearby or duplicate particles while matching ordinary effective sample size for well-separated particles. We prove monotonicity, small- and large-scale asymptotics, deterministic-weight consistency, and a bounded-ratio self-normalized importance-sampling extension for compact manifolds without boundary. On spheres, the unlogged profile decomposes into spherical-harmonic energies that recover mean-direction, von Mises-Fisher-type, and Bingham-type summaries. Sphere-based experiments show that the profile reveals antipodal, girdle, multimodal, and duplicate-particle structure missed by weight-only and first-moment spherical summaries.

We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD). This is in contrast with existing generative models that remove degrees of freedom by operating on coarse-grained, vacuum, or implicit solvent systems. Operating at this resolution allows for post-processing through force field energy evaluations and MD simulations, and enables the prediction of relevant properties in a gray-box manner (as ensemble averages of potential energy evaluations over generated samples). We demonstrate the utility of this paradigm on absolute hydration free energy (AHFE), producing estimates 4-10x faster and with comparable accuracy to standard GPU-based MD. By generating uncorrelated samples from alchemical Boltzmann distributions, we create more accurate, interpretable, and refinable ensemble predictions with calibrated uncertainty estimates, unlike regression methods which are entirely black-box predictors. Our approach also yields predictable benefits from increasing train- and test-time compute, realized by scaling model size and generating more samples, respectively. We believe that this approach demonstrates the utility of high-resolution ensemble generation for free energy estimation, with future potential to replace MD in tasks such as the prediction of lipophilicity, membrane permeability, or absolute binding free energy (ABFE) -- whose grounding and interpretability may be critical for the development of new drugs and materials.

Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species. This work introduces ElemeNet, a unified, general-purpose software package for molecular machine learning. The ElemeNet software package enables the training of advanced ML models for diverse properties and datasets with an enlarged range of elemental compositions. We define molecular representations compatible with elements 1-100, supporting diverse organometallic and biological systems in addition to organic chemistry already well-served by the Chemprop ML toolkit. As well as more common atom-, bond-, and molecule-level predictions, we introduce moiety predictions. We also natively define optional conditioning on charge and spin states. Advanced E(3)-equivariant and transformer architectures are supported, as well as classical 2D models, with all classes including built-in uncertainty quantification through deterministic and statistical measures. We benchmark our protocols for ML model training against representative datasets from organic, inorganic, coordination, and biological chemistry, achieving competitive and SOTA performance relative to literature baselines and favorable scaling to millions of molecules. The entire workflow is exposed through a concise command-line interface, lowering the barrier to entry for non-expert users. We anticipate ElemeNet will empower non-computational researchers to leverage modern deep learning methods across the chemical and physical sciences.

Calibration remains one of the principal obstacles to the deployment of machine learning in scientific instrumentation because it typically relies on expert intervention, dedicated procedures, and manually labelled data. We introduce a physics-informed self-supervised framework that jointly learns latent detector calibration parameters and task-specific predictions directly from raw measurements without requiring pre-calibrated signals or external labels. The method exploits known physical constraints to generate pseudo-labels iteratively, transforming calibration into a self-supervised optimization problem. The approach is demonstrated for ionic charge-state determination in the VAMOS++ magnetic spectrometer, where the calibration of a segmented ionization chamber and the inference of ionic charge states are learned simultaneously. Starting from a weak prior on the mean ionic charge state, the model progressively refines its predictions through iterative fractional pseudo-labelling driven by the discrete nature of atomic masses. Beyond accurate ionic charge-state reconstruction, the inferred calibration coefficients provide a compact representation of the detector state that enables automated monitoring of gain drifts, pressure variations, and detector aging. The resulting labels can subsequently be transferred to specialized models that quantify detector imperfections and track their spatial and temporal evolution. These results establish a general paradigm for self-calibrating and self-monitoring scientific instruments and represent a step toward intelligent experimental systems capable of autonomous calibration, analysis, and performance optimization.

Large language models (LLMs) demonstrate strong reasoning and generation abilities, but their fixed context windows limit long-term information accumulation and reuse across multi-session interactions. Existing memory-augmented systems often construct memory in a coarse and unstable manner, relying on inefficient memory representations or unstable unconstrained updates. To address these challenges, we propose AtomMem, a long-term memory system designed for value-dense storage and stable memory evolution. AtomMem introduces a Fact Executor, which selectively extracts high value atomic facts from long form interactions to serve as highly efficient memory representations. Subsequently, AtomMem organizes these facts into hierarchical event structures and temporal profiles, capturing coherent episodic contexts and tracking dynamically evolving user attributes over time. During retrieval, the system activates an associative memory graph to connect fragmented memories. Experiments on the LoCoMo benchmark confirm that AtomMem achieves state-of-the-art performance across various reasoning tasks, offering a scalable and economically viable solution for deploying intelligent personalized agents.

Physical events are not understood by their names alone, but by the causal state changes that compose them. A clip-level label such as "bounce" can be correct while hiding the process that makes the event physically valid, from support loss and contact onset to rebound and settling. To make this hidden process explicit, we introduce Atomic Physical Transitions (APTs): minimal, temporally localized state changes that bind a visible cue to an active physical mechanism and before/after dynamical regimes. An APT chain represents a video as an ordered causal transition sequence rather than a single aggregate event label: event labels tell what happened; APT chains explain why it happened. To make APTs learnable by VLMs, we construct mixed-source APT data from human annotations and simulator ground truth, covering 14 transition types across contact, gravity, friction, and rotation/stability, with 27,303 timed instances over 1,246 trials. Using this data, we find that current VLMs miss transition-level physics, with zero-shot recall at most 14% and errors dominated by missed transitions. Direct fine-tuning on APT chains improves transition detection but causes event-level forgetting, indicating that the model learns a specialized answer format rather than a reusable physical representation. We therefore propose APT-Tune, a parameter-efficient recipe that teaches VLMs to use causal transitions without forgetting how to answer video questions. It combines image-pad-aware supervision, format-conditional co-training, and mechanism-conditioned domain-to-type decoding to make APT learning format-robust and physically grounded. With only 11 M LoRA parameters on Qwen3-VL-2B, APT-Tune substantially improves APT recall while also improving event-level video transfer. These results show that APTs are not a new answer format, but a human-aligned causal supervision signal for physical video understanding.

The prediction of masses of atomic nuclei using machine learning can complement theoretical models and advance the exploration of poorly known domains of the nuclear chart. We propose a machine learning technique based on gated recurrent units (GRU), which have demonstrated competitive performance in nuclear-mass prediction by exploiting long-term dependencies. By integrating multiplicative interactions and product-unit transformations within recurrent units, we report significant improvements in nuclear-mass prediction. Computations are performed in the complex domain to jointly capture amplitude and phase dynamics. For interpolation and temporal-extrapolation tasks based on the atomic mass evaluation (AME2016 and AME2020), the complex additive-multiplicative product-unit gated recurrent unit (AM-PU-GRU) model consistently achieves the lowest prediction errors, with an interpolation RMSE of 0.227 $\pm$ 0.004 MeV and an extrapolation RMSE of 0.179 $\pm$ 0.015 MeV. These results surpass other state-of-the-art machine learning models and also outperform the real-valued GRU baseline and product-unit ablation variants, while remaining robust to different theoretical priors, including WS4 and SEMF. Our findings establish complex-valued product-unit recurrent networks as a new benchmark for sequence-based nuclear-mass prediction.

Reinforcement Learning with Verifiable Rewards (RLVR) has recently emerged as the cornerstone for shaping the remarkable coding abilities of Large Language Models (LLMs). However, the scalability of RLVR is severely constrained by the scarcity of sufficiently challenging verifiable code tasks that target near the model's edge of competence. Prior studies often rely on heuristic seed expansions for data synthesis, which severely limits both novelty and difficulty. Consequently, the training value of such data fails to scale proportionally with the size of its synthesis. To this end, we propose Atomic Decomposition and Recombination (ADR), a novel framework that generates verifiable code tasks via decomposition into atomic elements and controlled recombination, thereby enabling the generation of genuinely novel and challenging verifiable code tasks. Experiments and analysis demonstrate that ADR achieves superior originality, difficulty, diversity, and test quality over existing baselines, and consistently delivers greater improvements in code ability across RLVR in diverse downstream domains, including algorithmic programming, tool usage, and data science. Our work sheds light on a new paradigm for novel code task synthesis and scalable RLVR training.

Deep networks are powerful function approximators, but they typically store many different computations in shared weight matrices, making it difficult to selectively reuse or adapt parts of them when a familiar structure appears in novel combinations. We introduce the Vector Network (VN), a hierarchical recurrent architecture in which each layer replaces a fixed weight matrix with a library of reusable rank-1 weight atoms. For each input, VN minimizes a layer-local energy to infer a sparse set of active weight atoms and their coefficients, jointly constrained by bottom-up input reconstruction and top-down feedback consistency. These weight atom coefficients then compose an input-specific low-rank weight matrix for that sample. After convergence, slow learning updates only the selected weight atoms through local residual signals scaled by the inferred coefficients. We evaluate VN on four compositional benchmarks spanning 1D signals, 2D spatial decoding, N-body dynamics, and compositional MNIST. VN matches strong baselines in distribution while often achieving out-of-distribution error about an order of magnitude lower when familiar factors must be recombined in novel ways. Vector networks thus make compositional generalization a structural property of the architecture and inference process rather than a brittle byproduct of fitting many behaviors into one shared dense parameter substrate.

Large Language Model (LLM)-based multi-agent systems rely on optimized collaboration topologies to balance performance and communication costs. However, current methods struggle with the inherent stability-extensibility trade-off and often misalign computational budgets with query difficulty. We propose \textsc{ATOM}, an adaptive framework that generates budget-controllable collaboration graphs via a novel task-driven reinforcement learning paradigm. Inspired by atomic structures, \textsc{ATOM} employs a nucleus-electron hierarchy: it maintains a stable, offline-learned collaboration backbone (the nucleus) while dynamically activating query-conditioned agents (electrons) during inference. Crucially, a complexity-aware budgeting strategy aligns resource consumption with task demands by estimating query difficulty to strictly regulate electron instantiation. Extensive experiments across six diverse benchmarks demonstrate that \textsc{ATOM} achieves state-of-the-art performance while improving token efficiency by up to $30\%$ compared to strong baselines.

We introduce PhenixCraft, a fully automated pipeline for building atomic models from cryo-EM density maps. By integrating AlphaFold predictions, we enhance the map-segmentation step in Phenix during model building, addressing challenges posed by noise and artifacts that traditionally hinder this step. Our results demonstrate PhenixCraft's superior performance in TM-scores and sequence accuracy, significantly improving upon the limitations and inefficiencies of traditional model building using Phenix.

Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While current AI systems readily propose millions of candidates, navigating the decision regarding a viable experimental target requires resolving multi-dimensional judgments across atomic-scale numerical computation and high-level semantic reasoning. Here we present ElementsClaw, an agentic framework for materials discovery that orchestrates a suite of Large Atomic Model (LAM) tools finetuned from our proposed 1-billion-parameter model Elements for numerical computation, while leveraging Large Language Models (LLMs) for semantic reasoning. Applied to superconductors, ElementsClaw rediscovers 66 experimentally verified superconductors that are absent from the standard SuperCon3D database. Scaling to 2.4 million equilibrium crystals, ElementsClaw identifies 68,000 high-confidence candidates in just 28 GPU hours (https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Guided by the agent's reasoning, we experimentally synthesize and verify four novel superconductors: the motif-guided Zr$_3$ScRe$_8$ ($T_c$ = 6.5 K), the de novo generated HfZrRe$_4$ ($T_c$ = 5.9 K), the structurally reinterpreted Zr$_4$VRe$_7$ ($T_c$ = 3.5 K), and the database-latent Hf$_{21}$Re$_{25}$ ($T_c$ = 2.5 K). Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.

Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensive due to the need to explore a large search space with sub-kJ/mol accuracy to distinguish between competing polymorphs. While dispersion-inclusive density functional theory (DFT) offers the necessary precision, its computational cost is impractical for a large number of putative structures. Here, we present FastCSP, an open-source, end-to-end CSP workflow driven entirely by a single pretrained universal machine learning interatomic potential (MLIP), the Universal Model for Atoms (UMA), without any system-specific fine-tuning or DFT calculations. FastCSP integrates conformer generation, random structure generation via Genarris 3, geometry optimization, free energy evaluation, and conformer energy corrections, all powered by UMA. Benchmarked on 28 semi-rigid and 10 flexible molecules spanning 74 experimental polymorphs, FastCSP reliably recovers all known structures, ranking them within 9 kJ/mol of the global minimum. UMA reproduces dispersion-inclusive DFT results with high fidelity across chemically diverse compounds. Conformer corrections are particularly beneficial for flexible compounds with conformational polymorphism, such as ROY. UMA's accuracy, transferability, and computational cost thus eliminate the need for classical force fields in early-stage screening and DFT-based re-ranking in CSP workflows. The open-source release of the entire FastCSP workflow lowers the barrier to accessing CSP, enabling both pharmaceutical-grade and high-throughput polymorph screening within practical computational reach.