The Download: Anthropic launches Claude Science, and California's carbon manure math Plus: The US has lifted restrictions on Anthropic's Mythos and Fable models. Claude Science is Anthropic's newest flagship product At an event for pharmaceutical executives, biotech founders, and researchers yesterday, Anthropic announced Claude Science, a major new product intended to support scientific research like Claude Code supports software engineering. Like Claude Code, Claude Science can autonomously carry out meaningful work from concise, high-level instructions, with tools for computational biology and drug development. The launch signals that Anthropic is doubling down on AI for science, and the company will also use the product in its own research into drugs for rare, neglected diseases. Discover why Anthropic is betting big on AI for scientific research . Why California's carbon manure math doesn't add up Years ago, the state set up a system that pays cattle farmers to turn the methane emitted from cattle manure into natural gas.

Predicting the bioactivity of candidate ligands remains a central challenge in drug discovery. Ligands and endogenous substrates often compete for the same binding sites on target proteins, and the extent to which a ligand can modulate protein function depends not only on its binding but also on how effectively it occupies the relevant pocket. However, most existing methods focus narrowly on local interactions within protein-ligand complexes and neglect spatial emptiness--the unoccupied regions within the binding site that may permit endogenous molecules to engage or interfere. Such unfilled space can diminish the ligand's functional impact, regardless of binding affinity. To overcome this key limitation in protein-ligand modeling, we propose LigoSpace, a novel method integrating three core components. LigoSpace introduces GeoREC (Geometric Representation of Spatial Emptiness in Complexes) to quantify atomic-level empty space and UnionPocket to unify multiple protein pockets, providing a global view of binding sites. Additionally, LigoSpace employs a pairwise loss instead of commonly used MSE loss, to better capture relative relationships critical for drug discovery. Extensive experiments on multiple datasets with diverse bioactivity types demonstrate that LigoSpace significantly improves performance when integrated into state-of-the-art models, highlighting the effectiveness of its novel components. Equal contribution, may cite either first.

Virtual Screening (VS) is vital for drug discovery but struggles with low hit rates and high computational costs. While Active Learning (AL) has shown promise in improving the efficiency of VS, traditional methods rely on inflexible and handcrafted heuristics, limiting adaptability in complex chemical spaces, particularly in balancing molecular diversity and selection accuracy. To overcome these challenges, we propose GLARE1, a reinforced active learning framework that reformulates VS as a Markov Decision Process (MDP). Using Group Relative Policy Optimization (GRPO), GLARE dynamically balances chemical diversity, biological relevance, and computational constraints, eliminating the need for inflexible heuristics. Experiments show GLARE outperforms state-of-the-art AL methods, with a 64.8% average improvement in Enrichment Factors (EF). Additionally, GLARE enhances the performance of VS foundation models like DrugCLIP, achieving up to an 8-fold improvement in EF0.5% with as few as 15 active molecules.

Predicting interactions between biochemical entities is a core challenge in drug discovery and systems biology, often hindered by limited data and poor generalization to unseen entities. Traditional discriminative models frequently underperform in such settings. We propose BioCG (Biochemical Constrained Generation), a novel framework that reformulates interaction prediction as a constrained sequence generation task. BioCG encodes target entities as unique discrete sequences via Iterative Residual Vector Quantization (I-RVQ) and trains a generative model to produce the sequence of an interacting partner given a query entity. A trie-guided constrained decoding mechanism, built from a catalog of valid target sequences, concentrates the model's learning on the critical distinctions between valid biochemical options, ensuring all outputs correspond to an entity within the pre-defined target catalog. An information-weighted training objective further focuses learning on the most critical decision points. BioCG achieves state-of-the-art (SOTA) performance across diverse tasks, Drug-Target Interaction (DTI), Drug-Drug Interaction (DDI), and Enzyme-Reaction Prediction, especially in data-scarce and cold-start conditions.

Designing protein binders targeting specific sites, which requires to generate realistic and functional interaction patterns, is a fundamental challenge in drug discovery. Current structure-based generative models are limited in generating nterfaces with sufficient rationality and interpretability.

Virtual Screening (VS) is vital for drug discovery but struggles with low hit rates and high computational costs. While Active Learning (AL) has shown promise in improving the efficiency of VS, traditional methods rely on inflexible and handcrafted heuristics, limiting adaptability in complex chemical spaces, particularly in balancing molecular diversity and selection accuracy. To overcome these challenges, we propose GLARE, a reinforced active learning framework that reformulates VS as a Markov Decision Process (MDP). Using Group Relative Policy Optimization (GRPO), GLARE dynamically balances chemical diversity, biological relevance, and computational constraints, eliminating the need for inflexible heuristics. Experiments show GLARE outperforms state-of-the-art AL methods, with a 64.8% average improvement in Enrichment Factors (EF). Additionally, GLARE enhances the performance of VS foundation models like DrugCLIP, achieving up to an 8-fold improvement in EF$_{0.5\\%}$

The LinkedIn cofounder now has an AI drug discovery startup--and thinks not asking chatbots for medical advice is "bordering on committing malpractice." Following a three-decade career at the helm of some of Silicon Valley's most powerful companies--cofounding LinkedIn and sitting on the boards of PayPal and OpenAI-- Reid Hoffman recently turned his attention to health care. Hoffman's startup, Manas AI, is building an AI engine that aims to fast-track the traditionally slow process of drug discovery for various cancers. Inspired by a dinner with renowned cancer physician Siddhartha Mukherjee, the company's cofounder and CEO, its mission statement is to "shift drug discovery from a decade-long process to one that takes a few years." But Hoffman's enthusiasm for generative AI, in particular, stretches far beyond novel drug targets and small molecules.

De novo drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets. The codes are available at: https://github.com/HXYfighter/

Isomorphic Labs president Max Jaderberg said at WIRED Health in London that the startup has built a "broad and exciting pipeline of new medicines." Google DeepMind's AlphaFold has already revolutionized scientists' understanding of proteins . Now, the ability of the platform to design safe and effective drugs is about to be put to the test. Isomorphic Labs, the UK-based biotech spinoff of Google DeepMind, will soon begin human trials of drugs designed by its Nobel Prize-winning AI technology. "We're gearing up to go into the clinic," Isomorphic Labs president Max Jaderberg said on April 16 at WIRED Health in London.

While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery.Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, .