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1,836 papers
OmniMol is presented, a framework using hypergraphs to improve predictions of molecular properties, addressing challenges of imperfect data annotation and enhancing model explainability, and achieves state-of-the-art performance in properties prediction.
Token-Mol is presented, a token-only 3D drug design model that encodes both 2D and 3D structural information, along with molecular properties, into discrete tokens, which introduces a Gaussian cross-entropy loss function tailored for regression tasks, enabling superior performance across multiple downstream application...
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.
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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.
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.
Federated Learning (FL) offers a promising paradigm for decentralized machine learning, enabling collaborative model training without direct data sharing. However, traditional privacy-preserving techniques within FL often rely on ad-hoc assumptions and lack a rigorous theoretical basis. This work introduces an informat...
A new machine-learning approach broke records for weather forecasting for an important time frame in emergency planning.
Learn how Google DeepMind and GovTech Singapore uses lightweight on-device Gemma models to intercept conversational scams in private chats with zero cloud data egress.
Machine-learning networks can learn without detailed instructions from a designer. Those that do may offer insight into how the brain reorganizes itself during learning.
StudentSim is a research system for evaluating and improving AI tutoring tools before they are tested with learners. It models how individuals may engage with tutors, giving feedback to improve tutor performance across subjects like chess, writing, and mathematics. The post Simulating student learning for better AI tutoring appeared first on Microsoft Research.
Students in MIT’s Concourse program delve deeply into the human condition, debate challenging questions, and learn to develop judgment about issues that can’t be quantified.
Training AI agents with reinforcement learning can be challenging because their tools, context, and decision-making are managed by complex frameworks. Agent Lightning connects existing agents to RL training, making it easier to improve them without rebuilding them. The post Agent Lightning v1.0: A 3,500-Line Lightweight Agentic RL Framework for Training Agents with Real Harnesses appeared first on Microsoft Research.
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