chemistry

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.

This paper proposes MolBasic, a structure-first framework that strengthens molecular understanding in LLMs via SMILES-Graph translation, using a multi-level structure perception benchmark and progressive learning with Chain-of-Thought to improve structural grounding and downstream task performance.

Scientists have found molecular-level evidence for two distinct structures in liquid water, advancing understanding of water's properties.

This paper presents a conditional catalyst generative model based on GPT architecture, pretrained on 133 million catalyst structures, achieving 98% structural validity and enabling controllable inverse design for targeted properties such as binding energy.

Introducing PhET Interactive Simulations, a free and ad-free interactive science simulation tool developed by the University of Colorado. It covers multiple subjects including physics, chemistry, and biology, with over 1.8 billion simulations completed. Suitable for students and teachers of all ages.

A researcher describes building a deep learning model with 270k parameters to predict melting points from topological indices, achieving R² 0.6399, and asks whether to publish the results.

A detailed account of how a mysterious contaminant, dimethylsilanediol, was discovered in the ISS's recycled water in 2010, nearly forcing a mission abort until Boeing identified the siloxane compound.

Anthropic's Claude, a general-purpose AI model without chemistry fine-tuning, outperformed specialized software like ChemDraw and MestReNova in NMR analysis, suggesting that the bottleneck in scientific AI has shifted from model capability to workflow design.

Showcases an AI-driven 3D chemistry learning app called Rebeldia, which uses Gemini 3.1 Pro and GPT Images 2 to build an explorable atomic universe, replacing the traditional periodic table with an interactive knowledge graph and real-time challenges.