撰文丨王聪 编辑丨王多鱼 排版丨水成文 人工智能 （AI） 已经改变了精准有机合成领域。包括机器学习和深度学习在内的数据驱动方法在预测反应性能和合成规划方面展现出了巨大潜力。 然而， 数值回归驱动的反应性能预测与序列生成驱动的合成规划之间存在内在方法论分歧，这对构建 统一的深度学习架构 构成重大挑战。 上海科学智能研究院 / 复旦大学人工智能创新与产业研究院 漆远 教授、 上海科学智能研究院 曹风雷 研究员 、 徐丽成 研究员等在 Nature 子刊 Nature Machine Intelligence 上发表了题为： A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning 的研究论文。 该研究听过整合 图神经网络 （GNN） 与 Transformer 模型 ，开发了一个用于 跨任务的反应性能预测和合成规划的统一预训练深度学习框架—— RXNGraphormer ，为化学反应预测与合成设计提供了一个通用工具。 通过将面向分子内模式识 ...

Core Viewpoint - The article discusses the urgent need for novel antibiotics to combat antibiotic resistance, highlighting the potential of generative artificial intelligence (AI) in designing new antibiotic compounds [2][5][11]. Group 1: Antibiotic Resistance Crisis - Antibiotic resistance (AMR) has led to 4.71 million deaths globally in 2021, with 1.14 million directly attributable to AMR [2]. - The CDC has classified Neisseria gonorrhoeae and Staphylococcus aureus as "urgent" and "serious" threats due to their widespread resistance to existing antibiotics [5]. - Between 1980 and 2003, only five new antibacterial drugs were developed by the top 15 pharmaceutical companies, indicating a critical need for innovative compounds [5]. Group 2: Generative AI in Antibiotic Development - Generative AI can design antibiotic molecules from scratch, allowing for the exploration of vast chemical spaces beyond existing compound libraries [7][11]. - The research team developed a generative AI platform that successfully designed two novel antibiotic molecules targeting resistant bacteria, demonstrating safety in human cells and efficacy in reducing bacterial load in mouse models [3][10]. Group 3: Research Methodology - The study utilized two methods for antibiotic design: a fragment-based approach (CReM) and an unconstrained de novo generation method (VAE), resulting in over 36 million novel compounds with predicted antibacterial activity [8][10]. - Out of 24 synthesized compounds, seven exhibited selective antibacterial activity, with two lead compounds (NG1 and DN1) showing significant efficacy against multi-drug resistant strains [10][11]. Group 4: Implications and Future Directions - The generative AI framework developed in this research provides a platform for exploring unknown chemical spaces, potentially leading to the discovery of new antibiotics [11].

Core Viewpoint - The closure of AWS's Shanghai AI Research Institute marks a significant shift in the company's strategy, reflecting broader trends of foreign tech companies reducing their R&D presence in China [1][7]. Group 1: Closure Announcement - The announcement of the institute's closure was made internally on July 22, 2023, catching team members off guard after nearly six years of operation [2]. - AWS stated that the decision was made after a thorough evaluation of the company's organizational structure and future strategic direction, emphasizing the need for resource optimization and continued investment [1][4]. Group 2: Impact on Employees - The immediate impact on employees is significant, with AWS pledging to support their transition, although specific details regarding compensation and internal job opportunities have not been disclosed [4]. - Some employees have reportedly been approached by domestic tech companies, leveraging their expertise in AI Agent and graph neural networks to drive local technological advancements [4]. Group 3: Historical Context of the Institute - Established during the 2018 World Artificial Intelligence Conference, the Shanghai AI Research Institute was AWS's first AI research facility in the Asia-Pacific region, initially focusing on deep learning and natural language processing [5]. - The institute developed the Deep Graph Library (DGL), which became a benchmark open-source project in the graph neural network field, significantly benefiting Amazon's e-commerce operations [5]. Group 4: Broader Industry Trends - The closure of the Shanghai AI Research Institute is part of a larger trend of foreign tech companies retreating from China, with notable examples including IBM's closure of its 32-year-old R&D center and Microsoft's relocation of AI experts to other regions [7].

Core Viewpoint - Amazon Web Services (AWS) has reportedly disbanded its Shanghai AI Research Institute due to strategic adjustments between the US and China, marking the end of its last overseas research center [1][4]. Group 1: Company Actions - The disbandment was confirmed by a post from the chief application scientist, Wang Minjie, who noted the decision was influenced by strategic changes [1]. - AWS had over 1,000 employees at its peak in China, although the exact number affected by this disbandment remains unclear [1]. - Amazon's spokesperson stated that the decision to streamline certain teams was difficult but necessary for continued investment and resource optimization [4]. Group 2: Research Institute Background - The Shanghai AI Research Institute was established on September 17, 2018, during the World Artificial Intelligence Conference and was part of AWS's machine learning division [5]. - The institute focused on developing open-source projects, particularly the popular Deep Graph Library (DGL), and engaged in foundational research in graph neural networks (GNNs) [5]. - Zhang Zheng, a professor from NYU Shanghai, was the first director of the institute and has extensive experience in distributed computing and machine learning [5]. Group 3: Broader Industry Context - Reports indicated that Amazon is cutting hundreds of jobs within its cloud computing division, which is part of a broader trend among tech giants like IBM and Microsoft adjusting their R&D operations in China [6][7]. - AWS has faced challenges, with its revenue growth slowing for three consecutive quarters, reporting a 17% year-over-year increase to $29.27 billion, which is below expectations and lower than competitors like Microsoft and Google [6].

Core Viewpoint - Liu Lu, a notable researcher from OpenAI, has joined Meta, which indicates a strategic talent acquisition by Meta to enhance its AI capabilities, particularly in the wake of challenges faced by its Llama 4 release [1][6][34]. Group 1: Liu Lu's Background and Achievements - Liu Lu is a graduate of South China University of Technology and has a strong academic background, including a GPA of 3.84 in her undergraduate studies [3][9]. - She has previously worked at Google, contributing to the development of the Gemini model, and later led the image generation work for GPT-4o at OpenAI, which became widely popular for its "Ghibli style" feature [4][21][23]. - The "Ghibli style" feature generated over 700 million images within the first ten days of its release, showcasing its immense popularity [26]. Group 2: Meta's Talent Acquisition Strategy - Meta has been aggressively recruiting talent from OpenAI, with Liu Lu being one of the key figures, alongside Allan Jabri, who was also part of the GPT-4o core architecture team [5][30]. - This recruitment strategy appears to be part of a broader effort by Meta to build a strong AI team, as evidenced by the growing list of Chinese researchers joining from OpenAI [34][35]. - The current roster of Chinese talent at Meta includes ten individuals, with eight coming from OpenAI, highlighting a focused approach to acquiring top talent in the AI field [35]. Group 3: Implications for the AI Industry - The shift of talent from OpenAI to Meta raises questions about the competitive landscape in the AI industry, particularly regarding the retention of talent at OpenAI [38][39]. - Meta's strategy to recruit from OpenAI may signal a shift in the balance of power within the AI sector, as it seeks to enhance its capabilities and regain trust following previous setbacks [7][34]. - The ongoing recruitment efforts suggest that Meta is not only interested in immediate gains but is also looking to establish a long-term competitive advantage in AI development [34][40].

Core Insights - OpenAI is facing significant challenges as Meta and Google aggressively recruit its talent and secure partnerships with key companies in the AI sector [3][10][26]. Group 1: Talent Acquisition and Competition - Meta has successfully recruited two researchers from OpenAI, Allan Jabri and Lu Liu, to bolster its AI capabilities [3][12][24]. - Lu Liu, a prominent figure in the 4o image generation team at OpenAI, has a strong academic background in deep learning and has previously worked at major tech companies [15][20][24]. - Meta's recruitment strategy has reportedly involved offering substantial compensation packages, with some reports suggesting a total of $300 million for multiple hires [24][25]. Group 2: Strategic Partnerships and Acquisitions - OpenAI's potential acquisition of the AI programming company Windsurf fell through, with Google announcing a partnership with Windsurf instead [5][27][29]. - Google has invested $2.4 billion to integrate Windsurf's technology and talent into its DeepMind division, which is seen as a strategic move to enhance its AI capabilities [9][32]. - The failed acquisition was reportedly influenced by Microsoft's objections, as OpenAI's contract with Microsoft includes clauses that limit its ability to acquire certain technologies [36][39]. Group 3: Financial and Structural Challenges - OpenAI is undergoing a difficult transition from a non-profit to a public benefit corporation (PBC), facing hurdles due to its contractual obligations with Microsoft [38][40]. - The company has committed to a significant equity incentive plan for 2024, amounting to $4.4 billion, which exceeds its projected revenue, indicating financial strain [56][57]. - OpenAI's CEO has expressed dissatisfaction with Meta's aggressive recruitment tactics, likening it to a form of theft [47].

Core Insights - By 2024, China's AI-related paper citation volume is expected to account for 40.2% of the global total, rapidly catching up to the United States at 42.9% [1][8] - The report titled "Scientific Intelligence White Paper 2025" analyzes the integration of AI and scientific research across seven major research fields, covering 28 directions and nearly 90 key issues [1] - The report highlights the dual promotion and deep integration of AI innovation and scientific research, termed "AI for Science" [1] Research Trends - The number of global AI journal papers has surged nearly threefold over the past decade, from 308,900 to 954,500, with an average annual growth rate of 14% [7] - The share of core AI fields, such as algorithms and machine learning, has decreased from 44% to 38%, while the share of scientific intelligence has increased by 6 percentage points, with an annual growth rate rising from 10% before 2020 to 19% after [7] - China’s AI publication volume increased from 60,100 in 2015 to 300,400 in 2024, representing 29% of the global total [7][8] Citation Impact - The citation volume of AI-related papers in the U.S. reached 302,200 in 2020, while China's citations rose from 10,300 in 2015 to 144,800 in 2020, surpassing the EU for the first time in 2021 [8] - By 2024, China is projected to account for 41.6% of global AI citations in patents, policy documents, and clinical trials, significantly leading the field [8] Country-Specific Trends - China has a leading position in the intersection of AI with earth and environmental sciences, and has surpassed in AI with mathematics, material sciences, and humanities since 2019 [9] - The U.S. and EU maintain advantages in AI and life sciences, with China ranking third in this area [9] - India shows significant progress across all fields, currently ranking third in earth and environmental sciences, engineering, and humanities [9]