chemistry

C5R has built a research facility that is entirely run by the AI model GPT-6 Astra, enabling autonomous design, execution, and observation of experiments across multiple scientific disciplines.

MolDesignBench is a new benchmark for evaluating LLM-based agents in scenario-grounded molecular design, comprising 2K instances with implicit and explicit constraints, revealing that current frontier LLMs achieve low success rates, especially in reasoning about implicit constraints and infeasibility detection.

The article uses chemical corrosion models to analyze the fictional beverage grog from the Monkey Island video game, estimating its composition to explain its rapid dissolution of metal mugs as depicted in the game.

The article explores Liesegang rings, a chemical phenomenon that forms geometric patterns in gels, and discusses the author's experiments and interest in non-equilibrium statistical mechanics for understanding pattern formation.

DianShi-RxnDB is a large-scale data platform that extracts and normalizes millions of organic reaction data from patents via an automated pipeline to support AI-driven chemistry research.

The article discusses the pharmacokinetics of dextromethorphan (DXM) and introduces dextroproporphan as a chemical analogue designed to improve its antidepressant effects by preventing conversion to DXO.

Synthon 350M, a single-step retrosynthesis model, is launched by rasyn_lab, achieving state-of-the-art performance on the USPTO-50K benchmark with top-1 accuracy of 66.23% in single-shot settings.

This paper introduces an enhanced C3LM model for single-step retrosynthesis using Top-K prompting and a larger training dataset, demonstrating competitive performance with conventional models on the URSA-expert-2026 benchmark.

WIRED profiles Willy Myco, a masked psychedelic educator who posts how-to videos on synthesizing drugs like LSD and psilocybin, leading to his YouTube and Patreon accounts being taken down.

This paper investigates how molecular generative models internally organize molecular identity in their latent spaces, revealing piecewise-constant regions and coarse-to-fine boundaries across three architectures.

This paper introduces SEE, a multimodal benchmark of expert-curated questions for scientific discovery in chemistry, biology, and materials science. Evaluation of 19 MLLMs shows the best model reaches only 48.7% accuracy, and even with tool use only 52.7%, revealing that current models lack reliable evidence-bounded scientific reasoning.

The author conducts an independent spin audit of IBM's SQD/QSCI iron-sulfur cluster benchmarks, finding that the quantum results converge to high-spin states rather than the target singlet. Using IBM's own archived hardware data, they show the shipped mitigation fails to fix the spin problem, and a Claude-assisted review is provided.

The paper tackles multi-fidelity Bayesian optimization where the highest-fidelity function is too expensive to be part of the optimization loop, and proposes incorporating historical high-fidelity data with task descriptors. The method is demonstrated on synthetic functions, chemistry, and hyperparameter optimization tasks.

This paper proposes a dual-modal Vision Cross-Attention architecture for reaction yield prediction, fusing tabular physical-organic data with 2D molecular topologies, and demonstrates that a generic computer vision backbone can outperform purely quantum-based baselines.

AskChem is a claim-centered infrastructure for chemistry literature synthesis, converting papers into atomic, provenance-carrying claims indexed from 147K papers, with a web interface and API access for AI agents.

OrbitAll is a molecular foundation model that uses physics-grounded orbital features and SE(3)-equivariant GNNs to predict molecular properties, outperforming larger models like UMA with 35x less training data and 50x smaller model size.

LatentFlow is a visual analytics system for analyzing latent spaces in molecular graph neural networks, helping scientists understand how clusters of molecular embeddings evolve across layers and model states.

Researchers developed a small-molecule glue, CyclicFP-fmoc, that bonds strongly to nonstick Teflon surfaces via fluorine-fluorine interactions and can be easily removed with ethanol, enabling recycling and reuse. The adhesive achieves high strength and ductility, outperforming commercial epoxies, and leaves no residue upon ethanol wash.

Introduces G-Frame, a game theory-driven multi-agent framework that reduces hallucinations in lightweight LLMs by internalizing domain constraints, achieving a 79.46% reduction in hallucinations and performance parity with GPT-4o mini on chemistry benchmarks.

This paper systematically compares BPE and Unigram-LM tokenization methods for SMILES strings in chemistry, finding they produce near-disjoint vocabularies and differ significantly in segmentation granularity. The results show that the choice of subword algorithm is a critical modeling decision, not a free default.