“iFold”，苹果AI新成果

Core Viewpoint - Apple has launched a cross-domain AI model named SimpleFold for protein folding prediction, which has been informally referred to as "iFold" by users [1]. Group 1: Model Overview - SimpleFold utilizes a straightforward design based on general Transformer modules, achieving performance comparable to Google's AlphaFold2 with a 3 billion parameter version [2][8]. - The model simplifies the complex processes involved in protein folding prediction, making it more accessible for ordinary laboratories [3][7]. Group 2: Technical Details - The core of protein folding involves predicting the three-dimensional structure of a protein from its amino acid sequence [5][6]. - SimpleFold employs a multi-layer Transformer encoder as its backbone, adapting protein sequence features through adaptive layer normalization [10]. - The key innovation lies in the introduction of flow matching generation technology, which allows for smooth mapping from random noise distribution to protein conformation distribution, enabling one-step generation of atomic coordinates [11][12]. Group 3: Performance Metrics - The training dataset for SimpleFold consisted of 9 million entries, resulting in multi-scale models ranging from 100 million to 3 billion parameters. The 3 billion parameter model achieved 95% of AlphaFold2's performance on the CAMEO22 benchmark [14]. - In the CASP14 high-difficulty test set, SimpleFold outperformed similar flow matching models like ESMFold [15]. Group 4: Efficiency - On a MacBook Pro equipped with the M2 Max chip, SimpleFold can process a sequence of 512 residues in just two to three minutes, significantly faster than traditional models that require hours [18]. Group 5: Research Team - The lead author of the research, Yuyang Wang, has a strong academic background with degrees from Tongji University and Carnegie Mellon University, focusing on mechanical engineering and machine learning [18]. - The corresponding author, Jiarui Lu, also has a solid educational foundation from Tsinghua University and Carnegie Mellon University, and has contributed to Apple's open-source project ToolSandbox [21][22].