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2,609 papers
A deep learning framework that integrates knowledge graph embedding and pre-training strategies to overcome the intractable cold start issue, achieving superior performance and interpretability in drug repurposing is introduced.
A comprehensive overview of how enhanced sampling methods are reshaping the field, with a particular focus on the data-driven construction of collective variables, is provided.
HiCLR is the first foundation model that can be broadly applied to various synthesis-related tasks, and it achieves state-of-the-art performance in reaction classification, reaction condition recommendation, reaction yield prediction, synthesis planning, and even molecular property prediction.
RSGPT, a generative model pre-trained on ten billion data points, achieving state-of-the-art performance for synthesis planning, and introduces reinforcement learning to capture the relationships among products, reactants, and templates more accurately.
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AntiBMPNN consistently outperforms AbMPNN, AntiFold, and ProteinMPNN in designing complementarity determining regions (CDR) 1‐3, yielding stronger binding affinities and confirming its potential to improve therapeutic antibody design.
The AI-guided development of a first-in-class proteolysis-targeting chimera (PROTAC) designed to selectively degrade the CLIP1-LTK fusion protein is reported, providing a promising therapeutic strategy for overcoming acquired resistance in kinase-driven cancers.
ERAM aligns pre-trained molecular representations from Protein Language Model with the knowledge of enzyme catalysis by modeling enzymatic reactions as multi-relational data, and demonstrates its potential as a versatile and effective tool for enzyme catalysis research.
BBBP-Atlas is proposed, a structure-aware BBB permeability prediction model designed for unified modeling of small molecules and peptides with the first cross-modal dataset OmniBBBP, which offers a versatile and cross-modal approach for single-compound prediction, batch screening, and dataset exploration for CNS drug d...
An integrated computational workflow that combines enhanced sampling techniques and machine learning collective variables to identify druggable conformations of the AR-NTD and elucidate the binding mechanism of its modulator, EPI-002 is introduced.
Backtests covering 2014-2024 across seven equity indices show that the model achieves higher Sharpe ratios than the baselines while maintaining near-zero benchmark correlations and competitive drawdowns.
Results indicate that coupling predictive channel-state modeling with multi-objective reinforcement learning offers a practical and quantifiable pathway toward achieving next-generation wireless performance targets.
This paper investigates the application of a self-adaptive quantum simulation optimization algorithm to enhance the accuracy and efficiency of quantum simulations. Traditional simulation methods often rely on fixed parameters, limiting the potential for optimization. This research proposes a novel algorithm that dynami...
Research Manager Mike Walker reflects on a career spanning hacker culture, cybersecurity, and AI, sharing lessons about trust, teamwork, leadership, and why solving difficult problems requires curiosity, judgment, agility—and an understanding of the rules. The post Learn the rules: The hacker mindset appeared first on Microsoft Research.
Learn how Google Antigravity and our Cheminformatics Skills accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles.
Prabha Jha used her experience with MIT Open Learning’s program for senior executives to develop AI solutions for her employer, Verizon, and to write a book.
Education Innovation
Assistant Professor Benjamin Lindquist studies how engineers deliberately injected randomness into early AI, giving rise to deep-learning models that sometimes hallucinate.
A Blog post by NVIDIA on Hugging Face
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