Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
094
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
015
Nano Banana
FIGURE 1. Study overview（全宽 180mm × ~120mm，5 panels: a-e） 排布：上面一行 panel a + panel b（a 占 ~60mm，b 占 ~115mm） 下面一行 panel c + panel d + panel e（各 ~58mm） --- Panel a: "The leaderboard conflation problem" --- 画一个简化的排行榜表格，6 行，3 列：Rank | Model | F1 选这 6 个模型，代表不同 data regime 和 architecture： #1 PET-OAM-XL F1 = 0.924 [深蓝色块] OMat24+sAlex+MPtrj #2 eSEN-30M-OAM F1 = 0.888 [深蓝色块] OMat24+sAlex+MPtrj #5 MatRIS-10M-OAM F1 = 0.877 [深蓝色块] OMat24+sAlex+MPtrj #11 ORB v3 F1 = 0.860 [天蓝色块] MPtrj+Alex+OMat24 #17 eSEN-30M-MP F1 = 0.797 [teal色块] MPtrj #22 Eqnorm MPtrj F1 = 0.756 [teal色块] MPtrj 每行右侧画一个小色块表示 training data regime（用上面定义的配色）。 关键标注： 在表格右侧画两个大括号： 上面的大括号框住 #1-#5（三个深蓝色模型），旁边写： "Same data regime, 3 different architectures → F1 range: 0.877-0.924" 下面的大括号框住 #17 和 #2（eSEN-30M-MP vs eSEN-30M-OAM），旁边写： "Same architecture, different data → ΔF1 = 0.091" 在表格上方加标题："Current leaderboard: architecture or data?" 核心信息：一眼看出 (1) 同数据不同架构的差异很小，(2) 同架构不同数据的差异很大。 --- Panel b: "Our decomposition framework" --- 从左到右的信息流图，四个阶段： 阶段 1（左）："Prediction matrix" 画一个小矩形网格，标注行 = "45 models"，列 = "256,963 materials" 矩阵内填淡色渐变表示预测值 阶段 2（中左）："Factor extraction" 从矩阵引出三条线，分别指向三个小标签： "Training data" (11 exact combinations) [teal 色] "Architecture" (5 groups) [橙色] "Parameters" (continuous) [灰色] 阶段 3（中右）："Five analyses" 五个小方框竖排，用细箭头从阶段 2 连过来： ① Variance decomposition → η² comparison ② Error clustering → ARI comparison ③ Scaling laws → slope comparison ④ Collective failures → structural modes ⑤ Resource allocation → Pareto frontier 阶段 4（右）："Core finding" 一个框，里面写： "Training data η² = 0.84 Architecture η² = 0.32 Data > Architecture across all metrics and robustness checks" Training data 那行用 teal 加粗，architecture 那行用橙色。 阶段之间用水平箭头连接。 --- Panel c: "Data scaling > parameter scaling" --- 一个概念性坐标图（不是真实数据，只是示意）： x 轴："log₁₀ investment" y 轴："F1" 画两条上升虚线/趋势线： teal 线，较陡，标注 "Scale data: +0.069/decade" 橙线，较缓，标注 "Scale parameters: +0.063/decade" 右侧一个小 inset 或并排小图： ensemble 饱和曲线，x = k, y = F1 标注 "Best F1 = 0.911 @ k=6"，k>6 之后曲线平坦 --- Panel d: "Failures in familiar chemistry" --- 画一个嵌套的两层椭圆（不用太复杂）： 外层大椭圆：标注 "256,963 WBM materials"，浅灰填充 内层小椭圆（偏右上方）：标注 "66,260 collective successes"，白色填充 外层但不在内层的区域中，画一个高亮的小区块（红色或深色）： 标注 "1,882 collective failures" 加一条引出线指向旁边的文字： "NOT chemistry-OOD → familiar formulas → sparse structural support → singleton failure rate 0.173" 核心视觉信息：红色区块在大椭圆内部（familiar chemistry）， 不在大椭圆边缘（不是 OOD）。 --- Panel e: "Budget-tier recommendations" --- 一条简化的阶梯曲线，x 轴分三段："Low", "Mid", "High" y 轴：F1，大约从 0.75 到 0.90 三个点标在阶梯上： Low: Eqnorm MPtrj, F1 = 0.779 [teal 圆点] Mid: MatterSim v1 5M, F1 = 0.838 [紫色 圆点] High: eSEN-30M-OAM, F1 = 0.902 [深蓝 圆点] 每个点旁边用小字标注模型名和 training data。 点之间用向上的箭头连接，箭头旁标注 "data regime upgrade"。
09
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
015
Nano Banana
FIGURE 1. Study overview（全宽 180mm × ~120mm，5 panels: a-e） 排布：上面一行 panel a + panel b（a 占 ~60mm，b 占 ~115mm） 下面一行 panel c + panel d + panel e（各 ~58mm） --- Panel a: "The leaderboard conflation problem" --- 画一个简化的排行榜表格，6 行，3 列：Rank | Model | F1 选这 6 个模型，代表不同 data regime 和 architecture： #1 PET-OAM-XL F1 = 0.924 [深蓝色块] OMat24+sAlex+MPtrj #2 eSEN-30M-OAM F1 = 0.888 [深蓝色块] OMat24+sAlex+MPtrj #5 MatRIS-10M-OAM F1 = 0.877 [深蓝色块] OMat24+sAlex+MPtrj #11 ORB v3 F1 = 0.860 [天蓝色块] MPtrj+Alex+OMat24 #17 eSEN-30M-MP F1 = 0.797 [teal色块] MPtrj #22 Eqnorm MPtrj F1 = 0.756 [teal色块] MPtrj 每行右侧画一个小色块表示 training data regime（用上面定义的配色）。 关键标注： 在表格右侧画两个大括号： 上面的大括号框住 #1-#5（三个深蓝色模型），旁边写： "Same data regime, 3 different architectures → F1 range: 0.877-0.924" 下面的大括号框住 #17 和 #2（eSEN-30M-MP vs eSEN-30M-OAM），旁边写： "Same architecture, different data → ΔF1 = 0.091" 在表格上方加标题："Current leaderboard: architecture or data?" 核心信息：一眼看出 (1) 同数据不同架构的差异很小，(2) 同架构不同数据的差异很大。 --- Panel b: "Our decomposition framework" --- 从左到右的信息流图，四个阶段： 阶段 1（左）："Prediction matrix" 画一个小矩形网格，标注行 = "45 models"，列 = "256,963 materials" 矩阵内填淡色渐变表示预测值 阶段 2（中左）："Factor extraction" 从矩阵引出三条线，分别指向三个小标签： "Training data" (11 exact combinations) [teal 色] "Architecture" (5 groups) [橙色] "Parameters" (continuous) [灰色] 阶段 3（中右）："Five analyses" 五个小方框竖排，用细箭头从阶段 2 连过来： ① Variance decomposition → η² comparison ② Error clustering → ARI comparison ③ Scaling laws → slope comparison ④ Collective failures → structural modes ⑤ Resource allocation → Pareto frontier 阶段 4（右）："Core finding" 一个框，里面写： "Training data η² = 0.84 Architecture η² = 0.32 Data > Architecture across all metrics and robustness checks" Training data 那行用 teal 加粗，architecture 那行用橙色。 阶段之间用水平箭头连接。 --- Panel c: "Data scaling > parameter scaling" --- 一个概念性坐标图（不是真实数据，只是示意）： x 轴："log₁₀ investment" y 轴："F1" 画两条上升虚线/趋势线： teal 线，较陡，标注 "Scale data: +0.069/decade" 橙线，较缓，标注 "Scale parameters: +0.063/decade" 右侧一个小 inset 或并排小图： ensemble 饱和曲线，x = k, y = F1 标注 "Best F1 = 0.911 @ k=6"，k>6 之后曲线平坦 --- Panel d: "Failures in familiar chemistry" --- 画一个嵌套的两层椭圆（不用太复杂）： 外层大椭圆：标注 "256,963 WBM materials"，浅灰填充 内层小椭圆（偏右上方）：标注 "66,260 collective successes"，白色填充 外层但不在内层的区域中，画一个高亮的小区块（红色或深色）： 标注 "1,882 collective failures" 加一条引出线指向旁边的文字： "NOT chemistry-OOD → familiar formulas → sparse structural support → singleton failure rate 0.173" 核心视觉信息：红色区块在大椭圆内部（familiar chemistry）， 不在大椭圆边缘（不是 OOD）。 --- Panel e: "Budget-tier recommendations" --- 一条简化的阶梯曲线，x 轴分三段："Low", "Mid", "High" y 轴：F1，大约从 0.75 到 0.90 三个点标在阶梯上： Low: Eqnorm MPtrj, F1 = 0.779 [teal 圆点] Mid: MatterSim v1 5M, F1 = 0.838 [紫色 圆点] High: eSEN-30M-OAM, F1 = 0.902 [深蓝 圆点] 每个点旁边用小字标注模型名和 training data。 点之间用向上的箭头连接，箭头旁标注 "data regime upgrade"。
09
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
094
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
015
Nano Banana
FIGURE 1. Study overview（全宽 180mm × ~120mm，5 panels: a-e） 排布：上面一行 panel a + panel b（a 占 ~60mm，b 占 ~115mm） 下面一行 panel c + panel d + panel e（各 ~58mm） --- Panel a: "The leaderboard conflation problem" --- 画一个简化的排行榜表格，6 行，3 列：Rank | Model | F1 选这 6 个模型，代表不同 data regime 和 architecture： #1 PET-OAM-XL F1 = 0.924 [深蓝色块] OMat24+sAlex+MPtrj #2 eSEN-30M-OAM F1 = 0.888 [深蓝色块] OMat24+sAlex+MPtrj #5 MatRIS-10M-OAM F1 = 0.877 [深蓝色块] OMat24+sAlex+MPtrj #11 ORB v3 F1 = 0.860 [天蓝色块] MPtrj+Alex+OMat24 #17 eSEN-30M-MP F1 = 0.797 [teal色块] MPtrj #22 Eqnorm MPtrj F1 = 0.756 [teal色块] MPtrj 每行右侧画一个小色块表示 training data regime（用上面定义的配色）。 关键标注： 在表格右侧画两个大括号： 上面的大括号框住 #1-#5（三个深蓝色模型），旁边写： "Same data regime, 3 different architectures → F1 range: 0.877-0.924" 下面的大括号框住 #17 和 #2（eSEN-30M-MP vs eSEN-30M-OAM），旁边写： "Same architecture, different data → ΔF1 = 0.091" 在表格上方加标题："Current leaderboard: architecture or data?" 核心信息：一眼看出 (1) 同数据不同架构的差异很小，(2) 同架构不同数据的差异很大。 --- Panel b: "Our decomposition framework" --- 从左到右的信息流图，四个阶段： 阶段 1（左）："Prediction matrix" 画一个小矩形网格，标注行 = "45 models"，列 = "256,963 materials" 矩阵内填淡色渐变表示预测值 阶段 2（中左）："Factor extraction" 从矩阵引出三条线，分别指向三个小标签： "Training data" (11 exact combinations) [teal 色] "Architecture" (5 groups) [橙色] "Parameters" (continuous) [灰色] 阶段 3（中右）："Five analyses" 五个小方框竖排，用细箭头从阶段 2 连过来： ① Variance decomposition → η² comparison ② Error clustering → ARI comparison ③ Scaling laws → slope comparison ④ Collective failures → structural modes ⑤ Resource allocation → Pareto frontier 阶段 4（右）："Core finding" 一个框，里面写： "Training data η² = 0.84 Architecture η² = 0.32 Data > Architecture across all metrics and robustness checks" Training data 那行用 teal 加粗，architecture 那行用橙色。 阶段之间用水平箭头连接。 --- Panel c: "Data scaling > parameter scaling" --- 一个概念性坐标图（不是真实数据，只是示意）： x 轴："log₁₀ investment" y 轴："F1" 画两条上升虚线/趋势线： teal 线，较陡，标注 "Scale data: +0.069/decade" 橙线，较缓，标注 "Scale parameters: +0.063/decade" 右侧一个小 inset 或并排小图： ensemble 饱和曲线，x = k, y = F1 标注 "Best F1 = 0.911 @ k=6"，k>6 之后曲线平坦 --- Panel d: "Failures in familiar chemistry" --- 画一个嵌套的两层椭圆（不用太复杂）： 外层大椭圆：标注 "256,963 WBM materials"，浅灰填充 内层小椭圆（偏右上方）：标注 "66,260 collective successes"，白色填充 外层但不在内层的区域中，画一个高亮的小区块（红色或深色）： 标注 "1,882 collective failures" 加一条引出线指向旁边的文字： "NOT chemistry-OOD → familiar formulas → sparse structural support → singleton failure rate 0.173" 核心视觉信息：红色区块在大椭圆内部（familiar chemistry）， 不在大椭圆边缘（不是 OOD）。 --- Panel e: "Budget-tier recommendations" --- 一条简化的阶梯曲线，x 轴分三段："Low", "Mid", "High" y 轴：F1，大约从 0.75 到 0.90 三个点标在阶梯上： Low: Eqnorm MPtrj, F1 = 0.779 [teal 圆点] Mid: MatterSim v1 5M, F1 = 0.838 [紫色 圆点] High: eSEN-30M-OAM, F1 = 0.902 [深蓝 圆点] 每个点旁边用小字标注模型名和 training data。 点之间用向上的箭头连接，箭头旁标注 "data regime upgrade"。
09
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
094
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
015
Nano Banana
FIGURE 1. Study overview（全宽 180mm × ~120mm，5 panels: a-e） 排布：上面一行 panel a + panel b（a 占 ~60mm，b 占 ~115mm） 下面一行 panel c + panel d + panel e（各 ~58mm） --- Panel a: "The leaderboard conflation problem" --- 画一个简化的排行榜表格，6 行，3 列：Rank | Model | F1 选这 6 个模型，代表不同 data regime 和 architecture： #1 PET-OAM-XL F1 = 0.924 [深蓝色块] OMat24+sAlex+MPtrj #2 eSEN-30M-OAM F1 = 0.888 [深蓝色块] OMat24+sAlex+MPtrj #5 MatRIS-10M-OAM F1 = 0.877 [深蓝色块] OMat24+sAlex+MPtrj #11 ORB v3 F1 = 0.860 [天蓝色块] MPtrj+Alex+OMat24 #17 eSEN-30M-MP F1 = 0.797 [teal色块] MPtrj #22 Eqnorm MPtrj F1 = 0.756 [teal色块] MPtrj 每行右侧画一个小色块表示 training data regime（用上面定义的配色）。 关键标注： 在表格右侧画两个大括号： 上面的大括号框住 #1-#5（三个深蓝色模型），旁边写： "Same data regime, 3 different architectures → F1 range: 0.877-0.924" 下面的大括号框住 #17 和 #2（eSEN-30M-MP vs eSEN-30M-OAM），旁边写： "Same architecture, different data → ΔF1 = 0.091" 在表格上方加标题："Current leaderboard: architecture or data?" 核心信息：一眼看出 (1) 同数据不同架构的差异很小，(2) 同架构不同数据的差异很大。 --- Panel b: "Our decomposition framework" --- 从左到右的信息流图，四个阶段： 阶段 1（左）："Prediction matrix" 画一个小矩形网格，标注行 = "45 models"，列 = "256,963 materials" 矩阵内填淡色渐变表示预测值 阶段 2（中左）："Factor extraction" 从矩阵引出三条线，分别指向三个小标签： "Training data" (11 exact combinations) [teal 色] "Architecture" (5 groups) [橙色] "Parameters" (continuous) [灰色] 阶段 3（中右）："Five analyses" 五个小方框竖排，用细箭头从阶段 2 连过来： ① Variance decomposition → η² comparison ② Error clustering → ARI comparison ③ Scaling laws → slope comparison ④ Collective failures → structural modes ⑤ Resource allocation → Pareto frontier 阶段 4（右）："Core finding" 一个框，里面写： "Training data η² = 0.84 Architecture η² = 0.32 Data > Architecture across all metrics and robustness checks" Training data 那行用 teal 加粗，architecture 那行用橙色。 阶段之间用水平箭头连接。 --- Panel c: "Data scaling > parameter scaling" --- 一个概念性坐标图（不是真实数据，只是示意）： x 轴："log₁₀ investment" y 轴："F1" 画两条上升虚线/趋势线： teal 线，较陡，标注 "Scale data: +0.069/decade" 橙线，较缓，标注 "Scale parameters: +0.063/decade" 右侧一个小 inset 或并排小图： ensemble 饱和曲线，x = k, y = F1 标注 "Best F1 = 0.911 @ k=6"，k>6 之后曲线平坦 --- Panel d: "Failures in familiar chemistry" --- 画一个嵌套的两层椭圆（不用太复杂）： 外层大椭圆：标注 "256,963 WBM materials"，浅灰填充 内层小椭圆（偏右上方）：标注 "66,260 collective successes"，白色填充 外层但不在内层的区域中，画一个高亮的小区块（红色或深色）： 标注 "1,882 collective failures" 加一条引出线指向旁边的文字： "NOT chemistry-OOD → familiar formulas → sparse structural support → singleton failure rate 0.173" 核心视觉信息：红色区块在大椭圆内部（familiar chemistry）， 不在大椭圆边缘（不是 OOD）。 --- Panel e: "Budget-tier recommendations" --- 一条简化的阶梯曲线，x 轴分三段："Low", "Mid", "High" y 轴：F1，大约从 0.75 到 0.90 三个点标在阶梯上： Low: Eqnorm MPtrj, F1 = 0.779 [teal 圆点] Mid: MatterSim v1 5M, F1 = 0.838 [紫色 圆点] High: eSEN-30M-OAM, F1 = 0.902 [深蓝 圆点] 每个点旁边用小字标注模型名和 training data。 点之间用向上的箭头连接，箭头旁标注 "data regime upgrade"。
09
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
094
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
094
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
015
Nano Banana
FIGURE 1. Study overview（全宽 180mm × ~120mm，5 panels: a-e） 排布：上面一行 panel a + panel b（a 占 ~60mm，b 占 ~115mm） 下面一行 panel c + panel d + panel e（各 ~58mm） --- Panel a: "The leaderboard conflation problem" --- 画一个简化的排行榜表格，6 行，3 列：Rank | Model | F1 选这 6 个模型，代表不同 data regime 和 architecture： #1 PET-OAM-XL F1 = 0.924 [深蓝色块] OMat24+sAlex+MPtrj #2 eSEN-30M-OAM F1 = 0.888 [深蓝色块] OMat24+sAlex+MPtrj #5 MatRIS-10M-OAM F1 = 0.877 [深蓝色块] OMat24+sAlex+MPtrj #11 ORB v3 F1 = 0.860 [天蓝色块] MPtrj+Alex+OMat24 #17 eSEN-30M-MP F1 = 0.797 [teal色块] MPtrj #22 Eqnorm MPtrj F1 = 0.756 [teal色块] MPtrj 每行右侧画一个小色块表示 training data regime（用上面定义的配色）。 关键标注： 在表格右侧画两个大括号： 上面的大括号框住 #1-#5（三个深蓝色模型），旁边写： "Same data regime, 3 different architectures → F1 range: 0.877-0.924" 下面的大括号框住 #17 和 #2（eSEN-30M-MP vs eSEN-30M-OAM），旁边写： "Same architecture, different data → ΔF1 = 0.091" 在表格上方加标题："Current leaderboard: architecture or data?" 核心信息：一眼看出 (1) 同数据不同架构的差异很小，(2) 同架构不同数据的差异很大。 --- Panel b: "Our decomposition framework" --- 从左到右的信息流图，四个阶段： 阶段 1（左）："Prediction matrix" 画一个小矩形网格，标注行 = "45 models"，列 = "256,963 materials" 矩阵内填淡色渐变表示预测值 阶段 2（中左）："Factor extraction" 从矩阵引出三条线，分别指向三个小标签： "Training data" (11 exact combinations) [teal 色] "Architecture" (5 groups) [橙色] "Parameters" (continuous) [灰色] 阶段 3（中右）："Five analyses" 五个小方框竖排，用细箭头从阶段 2 连过来： ① Variance decomposition → η² comparison ② Error clustering → ARI comparison ③ Scaling laws → slope comparison ④ Collective failures → structural modes ⑤ Resource allocation → Pareto frontier 阶段 4（右）："Core finding" 一个框，里面写： "Training data η² = 0.84 Architecture η² = 0.32 Data > Architecture across all metrics and robustness checks" Training data 那行用 teal 加粗，architecture 那行用橙色。 阶段之间用水平箭头连接。 --- Panel c: "Data scaling > parameter scaling" --- 一个概念性坐标图（不是真实数据，只是示意）： x 轴："log₁₀ investment" y 轴："F1" 画两条上升虚线/趋势线： teal 线，较陡，标注 "Scale data: +0.069/decade" 橙线，较缓，标注 "Scale parameters: +0.063/decade" 右侧一个小 inset 或并排小图： ensemble 饱和曲线，x = k, y = F1 标注 "Best F1 = 0.911 @ k=6"，k>6 之后曲线平坦 --- Panel d: "Failures in familiar chemistry" --- 画一个嵌套的两层椭圆（不用太复杂）： 外层大椭圆：标注 "256,963 WBM materials"，浅灰填充 内层小椭圆（偏右上方）：标注 "66,260 collective successes"，白色填充 外层但不在内层的区域中，画一个高亮的小区块（红色或深色）： 标注 "1,882 collective failures" 加一条引出线指向旁边的文字： "NOT chemistry-OOD → familiar formulas → sparse structural support → singleton failure rate 0.173" 核心视觉信息：红色区块在大椭圆内部（familiar chemistry）， 不在大椭圆边缘（不是 OOD）。 --- Panel e: "Budget-tier recommendations" --- 一条简化的阶梯曲线，x 轴分三段："Low", "Mid", "High" y 轴：F1，大约从 0.75 到 0.90 三个点标在阶梯上： Low: Eqnorm MPtrj, F1 = 0.779 [teal 圆点] Mid: MatterSim v1 5M, F1 = 0.838 [紫色 圆点] High: eSEN-30M-OAM, F1 = 0.902 [深蓝 圆点] 每个点旁边用小字标注模型名和 training data。 点之间用向上的箭头连接，箭头旁标注 "data regime upgrade"。
09
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
015
Nano Banana
FIGURE 1. Study overview（全宽 180mm × ~120mm，5 panels: a-e） 排布：上面一行 panel a + panel b（a 占 ~60mm，b 占 ~115mm） 下面一行 panel c + panel d + panel e（各 ~58mm） --- Panel a: "The leaderboard conflation problem" --- 画一个简化的排行榜表格，6 行，3 列：Rank | Model | F1 选这 6 个模型，代表不同 data regime 和 architecture： #1 PET-OAM-XL F1 = 0.924 [深蓝色块] OMat24+sAlex+MPtrj #2 eSEN-30M-OAM F1 = 0.888 [深蓝色块] OMat24+sAlex+MPtrj #5 MatRIS-10M-OAM F1 = 0.877 [深蓝色块] OMat24+sAlex+MPtrj #11 ORB v3 F1 = 0.860 [天蓝色块] MPtrj+Alex+OMat24 #17 eSEN-30M-MP F1 = 0.797 [teal色块] MPtrj #22 Eqnorm MPtrj F1 = 0.756 [teal色块] MPtrj 每行右侧画一个小色块表示 training data regime（用上面定义的配色）。 关键标注： 在表格右侧画两个大括号： 上面的大括号框住 #1-#5（三个深蓝色模型），旁边写： "Same data regime, 3 different architectures → F1 range: 0.877-0.924" 下面的大括号框住 #17 和 #2（eSEN-30M-MP vs eSEN-30M-OAM），旁边写： "Same architecture, different data → ΔF1 = 0.091" 在表格上方加标题："Current leaderboard: architecture or data?" 核心信息：一眼看出 (1) 同数据不同架构的差异很小，(2) 同架构不同数据的差异很大。 --- Panel b: "Our decomposition framework" --- 从左到右的信息流图，四个阶段： 阶段 1（左）："Prediction matrix" 画一个小矩形网格，标注行 = "45 models"，列 = "256,963 materials" 矩阵内填淡色渐变表示预测值 阶段 2（中左）："Factor extraction" 从矩阵引出三条线，分别指向三个小标签： "Training data" (11 exact combinations) [teal 色] "Architecture" (5 groups) [橙色] "Parameters" (continuous) [灰色] 阶段 3（中右）："Five analyses" 五个小方框竖排，用细箭头从阶段 2 连过来： ① Variance decomposition → η² comparison ② Error clustering → ARI comparison ③ Scaling laws → slope comparison ④ Collective failures → structural modes ⑤ Resource allocation → Pareto frontier 阶段 4（右）："Core finding" 一个框，里面写： "Training data η² = 0.84 Architecture η² = 0.32 Data > Architecture across all metrics and robustness checks" Training data 那行用 teal 加粗，architecture 那行用橙色。 阶段之间用水平箭头连接。 --- Panel c: "Data scaling > parameter scaling" --- 一个概念性坐标图（不是真实数据，只是示意）： x 轴："log₁₀ investment" y 轴："F1" 画两条上升虚线/趋势线： teal 线，较陡，标注 "Scale data: +0.069/decade" 橙线，较缓，标注 "Scale parameters: +0.063/decade" 右侧一个小 inset 或并排小图： ensemble 饱和曲线，x = k, y = F1 标注 "Best F1 = 0.911 @ k=6"，k>6 之后曲线平坦 --- Panel d: "Failures in familiar chemistry" --- 画一个嵌套的两层椭圆（不用太复杂）： 外层大椭圆：标注 "256,963 WBM materials"，浅灰填充 内层小椭圆（偏右上方）：标注 "66,260 collective successes"，白色填充 外层但不在内层的区域中，画一个高亮的小区块（红色或深色）： 标注 "1,882 collective failures" 加一条引出线指向旁边的文字： "NOT chemistry-OOD → familiar formulas → sparse structural support → singleton failure rate 0.173" 核心视觉信息：红色区块在大椭圆内部（familiar chemistry）， 不在大椭圆边缘（不是 OOD）。 --- Panel e: "Budget-tier recommendations" --- 一条简化的阶梯曲线，x 轴分三段："Low", "Mid", "High" y 轴：F1，大约从 0.75 到 0.90 三个点标在阶梯上： Low: Eqnorm MPtrj, F1 = 0.779 [teal 圆点] Mid: MatterSim v1 5M, F1 = 0.838 [紫色 圆点] High: eSEN-30M-OAM, F1 = 0.902 [深蓝 圆点] 每个点旁边用小字标注模型名和 training data。 点之间用向上的箭头连接，箭头旁标注 "data regime upgrade"。
09
Nano Banana
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
094
Nano Banana