Screening

The discovery of catalysts for electrochemical applications such as the oxygen reduction reaction (ORR), nitrogen reduction reaction (NRR), and CO2 reduction reaction (CO2RR) remains a central challenge in chemistry and materials science. Machine-learning interatomic potentials (MLIPs) and graph neural network models now accelerate individual adsorption-energy calculations by orders of magnitude relative to density functional theory. However, true large-scale screening is still blocked by human decisions: selecting candidates, constructing slabs, enumerating adsorption sites, interpreting descriptor failures, and choosing follow-up modifications. Here, we introduce Catalyst-Agent, a Model Context Protocol (MCP) server-based, LLM-powered agent that autonomously coordinates closed-loop catalyst screening. Catalyst-Agent searches materials databases through OPTIMADE, constructs slabs, computes adsorption energies using Meta FAIRchem's UMA MLIP within AdsorbML, evaluates reaction-specific descriptors, and applies structural modifications to refine near-miss candidates. In ORR, NRR, and CO2RR campaigns, Catalyst-Agent demonstrates high performance and converges in 1.40-3.41 trials per successful material on average. It identified Sn3Sc, Sn3Y, Tl3La, Pb3Y and In3Y as CO2RR candidates for further validation that were not previously reported in the literature. DFT single-point checks confirmed screening outcomes for representative NRR and CO2RR candidates. Ablations show these gains arise from chemically informed candidate selection and feedback-directed modification rather than brute-force evaluation: fully randomized screening dropped to 13.3%, 16.7%, and 0% success for ORR, NRR, and CO2RR, respectively. These results show that tool-grounded LLM agents can shift catalyst screening from manual trial-and-error toward more autonomous, reproducible and adaptive workflows.

Alzheimer's disease is a progressive neurodegenerative disorder in which mild cognitive impairment (MCI) precedes dementia. Structural MRI provides biomarkers but requires costly infrastructure, limiting population-scale deployment. Speech offers a non-invasive alternative, yet speech-only classifiers are developed independently of neuroimaging and lack biological grounding for CN-versus-MCI classification. We propose MINT (Multimodal Imaging-to-Speech Knowledge Transfer), a three-stage framework that transfers MRI-derived biomarker structure to speech during training. An MRI teacher defines a compact embedding space for CN-versus-MCI classification, while a residual projection head aligns speech representations to this space using a combined geometric loss. The frozen MRI classifier enables imaging-free inference. On ADNI-4, aligned speech achieves performance comparable to speech baselines, while multimodal fusion improves over MRI alone. Ablations identify dropout regularization and self-supervised pretraining as important design choices. To our knowledge, MINT is the first demonstration of MRI-to-speech knowledge transfer for early Alzheimer's screening without imaging at inference.

Signal decay and regime shifts pose recurring challenges for data-driven investment strategies in non-stationary markets, where conventional time-series and machine learning approaches often struggle to generalize beyond historical correlations. While large language models (LLMs) offer strong capabilities for processing unstructured information, their potential to support quantitative factor screening through explicit economic reasoning remains underexplored. Existing factor-based methods typically reduce alphas to numerical time series, overlooking the semantic rationale that determines when a factor is economically relevant. We present Alpha-R1, an RL-aligned LLM framework for context-aware alpha screening. Its core mechanism, semantic gating, evaluates each candidate factor's semantic profile against a dynamically constructed market state description, selecting a sparse subset of factors whose economic rationale aligns with current market conditions. The selection model is trained via group relative policy optimization (GRPO), using realized portfolio returns as the primary reward signal. Under a 12-month out-of-sample evaluation, Alpha-R1 achieves annualized returns of 47.87% on S&P 500 and 40.57% on CSI 300 with Sharpe ratios of 1.62 and 2.23. These results, obtained under a bounded candidate-pool evaluation protocol, provide evidence for second-stage semantic factor reranking in non-stationary markets. The full implementation and resources are available at https://github.com/FinStep-AI/Alpha-R1.

Alzheimer's disease (AD) is a prevalent neurodegenerative disorder for which early detection is critical. Handwriting, which can be disrupted by subtle motor and cognitive decline, provides a non-invasive and cost-effective window for AD screening. Existing handwriting-based AD studies mostly rely on online trajectories and hand-crafted features, while the influence of handwriting task type on diagnostic performance and cross-task generalization remains underexplored. Meanwhile, large-scale vision--language models have demonstrated strong transfer and adaptation ability in natural-image anomaly detection and several medical modalities, such as chest X-ray and brain MRI. However, handwriting-based disease detection remains unexplored within this paradigm. To address this gap, we introduce a lightweight Cross-Layer Fusion Adapter (CLFA) framework that repurposes Contrastive Language--Image Pre-training (CLIP) for handwriting-based AD screening. CLFA inserts multi-level adapters into a frozen visual encoder, combining cross-layer feature fusion with depthwise 2D convolution on patch grids to capture both local stroke irregularities and higher-level handwriting structure. This design progressively aligns pretrained vision--language representations with AD-related handwriting cues and supports transfer from supervised source tasks to task-disjoint unseen target tasks. On the Darwin dataset, under the subject-disjoint cross-task protocol, averaged over all 600 task-disjoint source-target pairs, CLFA achieves 74.63% AUC, 74.85% accuracy, and 73.72% F1 score, outperforming the best competing model by 2.15, 1.79, and 1.87 percentage points, respectively.

Make-on-demand combinatorial synthesis libraries (CSLs) like Enamine REAL have significantly enabled drug discovery efforts. However, their large size presents a challenge for virtual screening, where the goal is to identify the top compounds in a library according to a computational objective (e.g., optimizing docking score) subject to computational constraints under a limited computational budget. For current library sizes -- numbering in the tens of billions of compounds -- and scoring functions of interest, a routine virtual screening campaign may be limited to scoring fewer than 0.1% of the available compounds, leaving potentially many high scoring compounds undiscovered. Furthermore, as constraints (and sometimes objectives) change during the course of a virtual screening campaign, existing virtual screening algorithms typically offer little room for amortization. We propose the approximate-but-exhaustive search protocol for CSLs, or APEX. APEX utilizes a neural network surrogate that exploits the structure of CSLs in the prediction of objectives and constraints to make full enumeration on a consumer GPU possible in under a minute, allowing for exact retrieval of approximate top-k sets. To demonstrate APEX's capabilities, we develop a benchmark CSL comprised of more than 10 million compounds, all of which have been annotated with their docking scores on five medically relevant targets along with physicohemical properties measured with RDKit such that, for any objective and set of constraints, the ground truth top-k compounds can be identified and compared against the retrievals from any virtual screening algorithm. We show APEX's consistently strong performance both in retrieval accuracy and runtime compared to alternative methods.

The scalability of pool-based active learning is limited by the computational cost of evaluating large unlabeled datasets, a challenge that is particularly acute in virtual screening for drug discovery. While active learning strategies such as Bayesian Active Learning by Disagreement (BALD) prioritize informative samples, it remains computationally intensive when scaled to libraries containing billions samples. In this work, we introduce BALD-GFlowNet, a generative active learning framework that circumvents this issue. Our method leverages Generative Flow Networks (GFlowNets) to directly sample objects in proportion to the BALD reward. By replacing traditional pool-based acquisition with generative sampling, BALD-GFlowNet achieves scalability that is independent of the size of the unlabeled pool. In our virtual screening experiment, we show that BALD-GFlowNet achieves a performance comparable to that of standard BALD baseline while generating more structurally diverse molecules, offering a promising direction for efficient and scalable molecular discovery.

We study operator relevance in data-driven partial differential equation (PDE) discovery. Sparse residual methods can select terms that improve residual fit, but residual contribution is not the same as functional necessity. We formalize this distinction through counterfactual operator interventions, where a candidate term is deleted or perturbed and the factual and intervened trajectories, or observables, are compared. The resulting theory gives six reusable results. A residual--counterfactual gap theorem shows that deletion effects are governed by the inverse linearized PDE map, not by residual magnitude alone. A certified decision theorem gives error margins for relevance, irrelevance, and abstention under neural or numerical surrogate error. An aliasing theorem characterizes experiment-dependent non-identifiability through the null space of the operator-evaluation design. A constraint-manifold theorem shows that operators vanishing on invariant constraint classes cannot be identified from trajectories restricted to those classes. A pruning-consistency theorem proves that sparse screening followed by counterfactual deletion recovers the functionally relevant support under a recall and margin condition. An observable-level adjoint theorem extends relevance testing from full-state deviations to scientific quantities of interest. Validation experiments test these mechanisms on synthetic PDEs with known support and on public geophysical fields from atmospheric reanalysis and NOAA OISST. The real-data results are reported as operator-surrogate diagnostics, not as unconditional recovery of physical laws. The framework provides a rigorous diagnostic layer for distinguishing residual usefulness from counterfactual operator relevance within a specified library, experiment class, norm, and tolerance.

Artificial intelligence (AI) has significantly improved medical screening accuracy, particularly in cancer detection and risk assessment. However, traditional classification metrics often fail to account for imbalanced data, varying performance across cohorts, and patient-level inconsistencies, leading to biased evaluations. We propose the cohort-attention evaluation metrics for tied data (CAT). CAT introduces patient-level assessment, entropy-based distribution weighting, and cohort-weighted sensitivity and specificity. Key metrics like CAT Sensitivity, CAT Specificity, and CAT Mean ensure balanced and fair evaluation across diverse populations. This approach enhances predictive reliability, fairness, and interpretability, providing a robust evaluation method for AI-driven medical screening models.

We study the welfare-maximizing allocation of heterogeneous objects when screening uses costly effort rather than monetary transfers. No-screening mechanisms perform well as object variety increases. In a symmetric continuous market with i.i.d. values whose CDF is log-concave, the multidimensional problem reduces exactly to a single-dimensional problem in agents' best-option values. More options make low best-option values rarer, weakening the case for screening. We characterize when no screening is optimal and show it remains optimal as variety expands. Large-variety limits and numerical results for finite, correlated markets support this pattern. We apply these results to propose an invitation-based vaccine appointment system.

Algorithmic recourse promises to help applicants rejected by automated systems by explaining the changes needed to secure acceptance. What incentive do decision-makers, such as banks and employers, have to offer recourse? We study this question in a screening model in which recourse is both productive and selective: completing recourse improves an applicant's value to the decision-maker, but applicants differ in their cost of completion. The optimal policy is a threshold rule: reject applicants with low scores, offer recourse to an intermediate range of scores, and accept applicants with high scores outright. Because the intermediate range spans the cutoff that would separate acceptance from rejection when recourse is not available, some marginal applicants gain a new path to acceptance, while others---who would have been accepted outright---must now clear a costly hurdle.

Conversational speech reveals early signs of cognitive decline, including dementia and mild cognitive impairment (MCI). AI models show promise for speech-based screening, yet most research focuses on monolingual groups. In the UK, dementia is projected to rise fastest among Black and Asian communities, where multilingualism is common, making equity assessment critical. We recruited 1,395 participants (monolingual English speakers and multilingual speakers from Sheffield/Bradford) and collected over 263 hours of speech via the CognoMemory agent. Multilingual participants spoke English alongside Somali, Chinese, or South Asian languages (Hindi, Urdu, Punjabi, Mirpuri, Arabic). We evaluated ASR (Whisper, Wav2Vec 2.0, NeMo) and downstream AI models for cognitive classification and MMSE regression. ASR accuracy showed no significant differences across groups. However, downstream models exhibited systematic disparities: multilingual speakers were more often misclassified as impaired, especially in memory, fluency, and reading tasks. False-positive rates were substantially higher for multilingual (28 to 37%) than monolingual (12 to 16%) speakers, meaning multilingual individuals were approximately 2.5 times more likely to receive incorrect impairment labels. These biases worsened when models were trained on DementiaBank. This is the first large-scale analysis of false-positive bias in speech-based AI cognitive screening for UK multilingual ethnic minorities. Despite strong overall performance, current models show measurable disparities affecting multilingual speakers. Addressing these biases is essential for safe, equitable deployment in diverse healthcare settings.