arXiv subjects

Andrew D White

Publications and source records attributed to Andrew D White.

7 recordsLinked to original sources

arXiv2026

MarkushGlyph and OCSRGlyph: Improved Chemical Structure Recognition

Chemical structures appear in patents and the scientific literature as images. For programmatic usage, such as indexing in databases or constructing machine learning model training sets, they must be transformed into line notations. The two common forms of this task are translating an image of a single molecule (optical chemical structure recognition - OCSR) and translating a Markush structure that represents a family of molecules. While prior work in the former case is quite mature, Markush structure parsing remains a challenging task. In this work, we treat both tasks as an image-to-text translation problem. We then propose OCSRGlyph, a state-of-the-art OCSR model, improving performance over prior methods by carefully considering stereochemistry. For the Markush task, we introduce MarkushGlyph, a vision-language model that reads the entire Markush structure as an image. This contrasts with prior systems, which often use multiple stages to separately process visual and text input content. Finally, we introduce a new metric for determining the accuracy of Markush structure translations, handling failure modes present in prior metrics.

cs.CV↗

arXiv2026

LABBench2: An Improved Benchmark for AI Systems Performing Biology Research

Optimism for accelerating scientific discovery with AI continues to grow. Current applications of AI in scientific research range from training dedicated foundation models on scientific data to agentic autonomous hypothesis generation systems to AI-driven autonomous labs. The need to measure progress of AI systems in scientific domains correspondingly must not only accelerate, but increasingly shift focus to more real-world capabilities. Beyond rote knowledge and even just reasoning to actually measuring the ability to perform meaningful work. Prior work introduced the Language Agent Biology Benchmark LAB-Bench as an initial attempt at measuring these abilities. Here we introduce an evolution of that benchmark, LABBench2, for measuring real-world capabilities of AI systems performing useful scientific tasks. LABBench2 comprises nearly 1,900 tasks and is, for the most part, a continuation of LAB-Bench, measuring similar capabilities but in more realistic contexts. We evaluate performance of current frontier models, and show that while abilities measured by LAB-Bench and LABBench2 have improved substantially, LABBench2 provides a meaningful jump in difficulty (model-specific accuracy differences range from -26% to -46% across subtasks) and underscores continued room for performance improvement. LABBench2 continues the legacy of LAB-Bench as a de facto benchmark for AI scientific research capabilities and we hope that it continues to help advance development of AI tools for these core research functions. To facilitate community use and development, we provide the task dataset at https://huggingface.co/datasets/futurehouse/labbench2 and a public eval harness at https://github.com/EdisonScientific/labbench2.

cs.AI↗

arXiv2023

ChemCrow: Augmenting large-language models with chemistry tools

Over the last decades, excellent computational chemistry tools have been developed. Integrating them into a single platform with enhanced accessibility could help reaching their full potential by overcoming steep learning curves. Recently, large-language models (LLMs) have shown strong performance in tasks across domains, but struggle with chemistry-related problems. Moreover, these models lack access to external knowledge sources, limiting their usefulness in scientific applications. In this study, we introduce ChemCrow, an LLM chemistry agent designed to accomplish tasks across organic synthesis, drug discovery, and materials design. By integrating 18 expert-designed tools, ChemCrow augments the LLM performance in chemistry, and new capabilities emerge. Our agent autonomously planned and executed the syntheses of an insect repellent, three organocatalysts, and guided the discovery of a novel chromophore. Our evaluation, including both LLM and expert assessments, demonstrates ChemCrow's effectiveness in automating a diverse set of chemical tasks. Surprisingly, we find that GPT-4 as an evaluator cannot distinguish between clearly wrong GPT-4 completions and Chemcrow's performance. Our work not only aids expert chemists and lowers barriers for non-experts, but also fosters scientific advancement by bridging the gap between experimental and computational chemistry.

physics.chem-ph↗

arXiv2023

Bloom filters for molecules

Ultra-large chemical libraries are reaching 10s to 100s of billions of molecules. A challenge for these libraries is to efficiently check if a proposed molecule is present. Here we propose and study Bloom filters for testing if a molecule is present in a set using either string or fingerprint representations. Bloom filters are small enough to hold billions of molecules in just a few GB of memory and check membership in sub milliseconds. We found string representations can have a false positive rate below 1% and require significantly less storage than using fingerprints. Canonical SMILES with Bloom filters with the simple FNV hashing function provide fast and accurate membership tests with small memory requirements. We provide a general implementation and specific filters for detecting if a molecule is purchasable, patented, or a natural product according to existing databases at https://github.com/whitead/molbloom

physics.chem-ph↗

arXiv2021

Simulation-Based Inference with Approximately Correct Parameters via Maximum Entropy

Inferring the input parameters of simulators from observations is a crucial challenge with applications from epidemiology to molecular dynamics. Here we show a simple approach in the regime of sparse data and approximately correct models, which is common when trying to use an existing model to infer latent variables with observed data. This approach is based on the principle of maximum entropy (MaxEnt) and provably makes the smallest change in the latent joint distribution to fit new data. This method requires no likelihood or model derivatives and its fit is insensitive to prior strength, removing the need to balance observed data fit with prior belief. The method requires the ansatz that data is fit in expectation, which is true in some settings and may be reasonable in all with few data points. The method is based on sample reweighting, so its asymptotic run time is independent of prior distribution dimension. We demonstrate this MaxEnt approach and compare with other likelihood-free inference methods across three systems: a point particle moving in a gravitational field, a compartmental model of epidemic spread and finally molecular dynamics simulation of a protein.

stat.ME↗

arXiv2018

Classifying Antimicrobial and Multifunctional Peptides with Bayesian Network Models

Bayesian network models are finding success in characterizing enzyme-catalyzed reactions, slow conformational changes, predicting enzyme inhibition, and genomics. In this work, we apply them to statistical modeling of peptides by simultaneously identifying amino acid sequence motifs and using a motif-based model to clarify the role motifs may play in antimicrobial activity. We construct models of increasing sophistication, demonstrating how chemical knowledge of a peptide system may be embedded without requiring new derivation of model fitting equations after changing model structure. These models are used to construct classifiers with good performance (94% accuracy, Matthews correlation coefficient of 0.87) at predicting antimicrobial activity in peptides, while at the same time being built of interpretable parameters. We demonstrate use of these models to identify peptides that are potentially both antimicrobial and antifouling, and show that the background distribution of amino acids could play a greater role in activity than sequence motifs do. This provides an advancement in the type of peptide activity modeling that can be done and the ease in which models can be constructed.

stat.AP↗

arXiv2018

Combining Enhanced Sampling with Experiment Directed Simulation of the GYG peptide

Experiment directed simulation is a technique to minimally bias molecular dynamics simulations to match experimentally observed results. The method improves accuracy but does not address the sampling problem of molecular dynamics simulations of large systems. This work combines experiment directed simulation with both the parallel-tempering and parallel-tempering well-tempered ensemble replica-exchange methods to enhance sampling of experiment directed simulations. These methods are demonstrated on the GYG tripeptide in explicit water. The collective variables biased by experiment directed simulation are chemical shifts, where the set-points are determined by NMR experiments. The results show that it is possible to enhance sampling with either parallel-tempering and parallel-tempering well-tempered ensemble in the experiment directed simulation method. This combination of methods provides a novel approach for both accurately and exhaustively simulating biological systems.

physics.chem-ph↗