相关论文: Scalable Agentic Reasoning for Designing Biologics…

The paper presents a detailed Agentic Artificial Intelligence (AI) model that would enable people with disabilities and neurodivergence to lead healthier lives and have more regular days. The system will use a multi-layer structure; it will…

Advancing complex reasoning in large language models relies on high-quality, verifiable datasets, yet human annotation remains cost-prohibitive and difficult to scale. Current synthesis paradigms often face a recurring trade-off:…

Cancer is a disease involving many genes, consequently it has been difficult to design anticancer drugs that are efficacious over a broad range of cancers. The robustness of cellular responses to gene knockout and the need to reduce…

With the rapid advancement of agent-based methods in recent years, Agentic RAG has undoubtedly become an important research direction. Multi-hop reasoning, which requires models to engage in deliberate thinking and multi-step interaction,…

Despite the intractability of generic optimal partially observable Markov decision process planning, there exist important problems that have highly structured models. Previous researchers have used this insight to construct more efficient…

The paradigm that the primary amino acid sequence prescribes structure and thus function has for a long time been central to the understanding of protein science. Though the theory is supported by the behaviour of most structured proteins,…

The rapid advancement of large language models has fundamentally shifted the bottleneck in AI development from computational power to data availability-with countless valuable datasets remaining hidden across specialized repositories,…

Agents based on large language models have shown great potential in accelerating scientific discovery by leveraging their rich background knowledge and reasoning capabilities. In this paper, we introduce BioDiscoveryAgent, an agent that…

AI agents hold the potential to revolutionize scientific productivity by automating literature reviews, replicating experiments, analyzing data, and even proposing new directions of inquiry; indeed, there are now many such agents, ranging…

In Elmarakeby et al., "Biologically informed deep neural network for prostate cancer discovery", a feedforward neural network with biologically informed, sparse connections (P-NET) was presented to model the state of prostate cancer. We…

Protein-ligand complex structures have been utilised to design benchmark machine learning methods that perform important tasks related to drug design such as receptor binding site detection, small molecule docking and binding affinity…

Drug discovery is a complex and resource-intensive process, making early prediction of approval outcomes critical for optimizing research investments. While classical machine learning and deep learning methods have shown promise in drug…

We present two new classes of causal models of decision-making agents. Our approach is motivated by the needs of modeling the economics of computing systems. These systems are composed of subsystems and can exhibit endogenous limits on…

Traditional drug discovery relies on rounds of screening millions of candidate molecules with low success rates, making drug discovery time and resource intensive. To overcome this screening bottleneck, we introduce Latent-X, an all-atom…

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges.…

Drug discovery relies on iterative expert workflows that are slow to parallelize and difficult to scale. Here we introduce Latent-Y, an AI agent that autonomously executes complete antibody design campaigns from text prompts, covering…

Peptide-based drugs can bind to protein interaction sites that small molecules often cannot, and are easier to produce than large protein drugs. However, designing effective peptide binders is difficult. A typical peptide has an enormous…

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods leverage structural data of drugs in complex with their protein…

Designing protein-binding proteins with high affinity is critical in biomedical research and biotechnology. Despite recent advancements targeting specific proteins, the ability to create high-affinity binders for arbitrary protein targets…